2-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-4-N,4-N-dimethyl-6-N-(3-methyl-2H-pyrrol-5-yl)pyrimidine-4,6-diamine;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-ethylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine;[1-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperidin-4-yl]methanol;2-[4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetamide

C127H138ClF8N29O8 — CID 158541974

IUPAC2-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-4-N,4-N-dimethyl-6-N-(3-methyl-2H-pyrrol-5-yl)pyrimidine-4,6-diamine;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-ethylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine;[1-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperidin-4-yl]methanol;2-[4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetamide
SMILESC/C=C/C1=CC(Nc2cc(N3CCN(CC(N)=O)CC3)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1.C/C=C/C1=CC(Nc2cc(N3CCN(CC)CC3)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1.C/C=C/C1=CC(Nc2cc(N3CCN(CCO)CC3)nc(Oc3ccc4c(c3Cl)C=C(C)C4)n2)=NC1.CC1=CC(Nc2cc(N(C)C)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1.CC1=CC(Nc2cc(N3CCC(CO)CC3)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1
InChIInChI=1S/C27H31ClN6O2.C27H29F2N7O2.C27H30F2N6O.C25H27F2N5O2.C21H21F2N5O/c1-3-4-19-15-23(29-17-19)30-24-16-25(34-9-7-33(8-10-34)11-12-35)32-27(31-24)36-22-6-5-20-13-18(2)14-21(20)26(22)28;1-3-4-17-11-23(31-14-17)32-24-13-25(36-7-5-35(6-8-36)15-22(30)37)34-27(33-24)38-21-12-20(28)18-9-16(2)10-19(18)26(21)29;1-4-6-18-13-23(30-16-18)31-24-15-25(35-9-7-34(5-2)8-10-35)33-27(32-24)36-22-14-21(28)19-11-17(3)12-20(19)26(22)29;1-14-7-17-18(8-14)24(27)20(10-19(17)26)34-25-30-22(29-21-9-15(2)12-28-21)11-23(31-25)32-5-3-16(13-33)4-6-32;1-11-5-13-14(6-11)20(23)16(8-15(13)22)29-21-26-18(9-19(27-21)28(3)4)25-17-7-12(2)10-24-17/h3-6,14-16,35H,7-13,17H2,1-2H3,(H,29,30,31,32);3-4,10-13H,5-9,14-15H2,1-2H3,(H2,30,37)(H,31,32,33,34);4,6,12-15H,5,7-11,16H2,1-3H3,(H,30,31,32,33);8-11,16,33H,3-7,12-13H2,1-2H3,(H,28,29,30,31);6-9H,5,10H2,1-4H3,(H,24,25,26,27)/b2*4-3+;6-4+;;
InChIKeyHOQBEDBDTVUNRK-MZDFAIEOSA-N
MW2386.13 g/mol
LogP21.57
Rot. Bonds29

About 2-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-4-N,4-N-dimethyl-6-N-(3-methyl-2H-pyrrol-5-yl)pyrimidine-4,6-diamine;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-ethylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine;[1-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperidin-4-yl]methanol;2-[4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetamide

2-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-4-N,4-N-dimethyl-6-N-(3-methyl-2H-pyrrol-5-yl)pyrimidine-4,6-diamine;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-ethylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine;[1-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperidin-4-yl]methanol;2-[4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetamide (PubChem CID 158541974) has the molecular formula C127H138ClF8N29O8 and a molecular weight of 2386.13 g/mol. Its IUPAC name is 2-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-4-N,4-N-dimethyl-6-N-(3-methyl-2H-pyrrol-5-yl)pyrimidine-4,6-diamine;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-ethylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine;[1-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperidin-4-yl]methanol;2-[4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-4-N,4-N-dimethyl-6-N-(3-methyl-2H-pyrrol-5-yl)pyrimidine-4,6-diamine;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-ethylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine;[1-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperidin-4-yl]methanol;2-[4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetamide
PubChem CID158541974
Molecular FormulaC127H138ClF8N29O8
Molecular Weight2386.13 g/mol
Exact Mass2384.08
IUPAC Name2-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-4-N,4-N-dimethyl-6-N-(3-methyl-2H-pyrrol-5-yl)pyrimidine-4,6-diamine;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-ethylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine;[1-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperidin-4-yl]methanol;2-[4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetamide
SMILESC/C=C/C1=CC(Nc2cc(N3CCN(CC(N)=O)CC3)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1.C/C=C/C1=CC(Nc2cc(N3CCN(CC)CC3)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1.C/C=C/C1=CC(Nc2cc(N3CCN(CCO)CC3)nc(Oc3ccc4c(c3Cl)C=C(C)C4)n2)=NC1.CC1=CC(Nc2cc(N(C)C)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1.CC1=CC(Nc2cc(N3CCC(CO)CC3)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1
InChIInChI=1S/C27H31ClN6O2.C27H29F2N7O2.C27H30F2N6O.C25H27F2N5O2.C21H21F2N5O/c1-3-4-19-15-23(29-17-19)30-24-16-25(34-9-7-33(8-10-34)11-12-35)32-27(31-24)36-22-6-5-20-13-18(2)14-21(20)26(22)28;1-3-4-17-11-23(31-14-17)32-24-13-25(36-7-5-35(6-8-36)15-22(30)37)34-27(33-24)38-21-12-20(28)18-9-16(2)10-19(18)26(21)29;1-4-6-18-13-23(30-16-18)31-24-15-25(35-9-7-34(5-2)8-10-35)33-27(32-24)36-22-14-21(28)19-11-17(3)12-20(19)26(22)29;1-14-7-17-18(8-14)24(27)20(10-19(17)26)34-25-30-22(29-21-9-15(2)12-28-21)11-23(31-25)32-5-3-16(13-33)4-6-32;1-11-5-13-14(6-11)20(23)16(8-15(13)22)29-21-26-18(9-19(27-21)28(3)4)25-17-7-12(2)10-24-17/h3-6,14-16,35H,7-13,17H2,1-2H3,(H,29,30,31,32);3-4,10-13H,5-9,14-15H2,1-2H3,(H2,30,37)(H,31,32,33,34);4,6,12-15H,5,7-11,16H2,1-3H3,(H,30,31,32,33);8-11,16,33H,3-7,12-13H2,1-2H3,(H,28,29,30,31);6-9H,5,10H2,1-4H3,(H,24,25,26,27)/b2*4-3+;6-4+;;
InChIKeyHOQBEDBDTVUNRK-MZDFAIEOSA-N
XLogP21.57
TPSA406.47 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds29
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002386.13
LogP ≤ 521.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Analyze 2-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-4-N,4-N-dimethyl-6-N-(3-methyl-2H-pyrrol-5-yl)pyrimidine-4,6-diamine;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-ethylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine;[1-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperidin-4-yl]methanol;2-[4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-methylpyrimidin-4-amine;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-4-N,4-N-dimethyl-6-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidine-4,6-diamine;4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-2-one;2-[4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol;[1-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperidin-4-yl]methanol
CID 159870124
2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-prop-2-enylpiperazin-1-yl)pyrimidin-4-amine;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-fluoropiperidin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine;2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-fluoropiperidin-1-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine;2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-methyl-2H-pyrrol-5-yl)-6-thiomorpholin-4-ylpyrimidin-4-amine;2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-propan-2-ylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine
CID 158091878
1-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperidin-4-ol
CID 158771841
2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine
CID 157341776
1-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 158486282
2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-phenylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine
CID 157184546
2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[2-[(dimethylamino)methyl]morpholin-4-yl]-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine
CID 159554030
2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine;2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-piperazin-1-yl-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine;N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-(4,6-difluoro-1-methylindol-5-yl)oxy-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine;2-(4,6-difluoro-1,2-dimethylindol-5-yl)oxy-6-(4-methylpiperazin-1-yl)-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine;2-[(4,6-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-piperazin-1-yl-N-[3-[(Z)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine
CID 158990421
N-(3-cyclobutyl-2H-pyrrol-5-yl)-2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 157329954
2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-N-(3-methyl-2H-pyrrol-5-yl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-amine
CID 159735285
N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-[3-(diethylamino)pyrrolidin-1-yl]-2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-amine
CID 158350905
2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(3-methoxypyrrolidin-1-yl)-N-(3-methyl-2H-pyrrol-5-yl)pyrimidin-4-amine
CID 159385157

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-4-N,4-N-dimethyl-6-N-(3-methyl-2H-pyrrol-5-yl)pyrimidine-4,6-diamine;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-ethylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine;[1-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperidin-4-yl]methanol;2-[4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetamide?
The IUPAC name of 2-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-4-N,4-N-dimethyl-6-N-(3-methyl-2H-pyrrol-5-yl)pyrimidine-4,6-diamine;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-ethylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine;[1-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperidin-4-yl]methanol;2-[4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetamide (CID 158541974) is 2-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-4-N,4-N-dimethyl-6-N-(3-methyl-2H-pyrrol-5-yl)pyrimidine-4,6-diamine;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-ethylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine;[1-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperidin-4-yl]methanol;2-[4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-4-N,4-N-dimethyl-6-N-(3-methyl-2H-pyrrol-5-yl)pyrimidine-4,6-diamine;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-ethylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine;[1-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperidin-4-yl]methanol;2-[4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetamide?
The canonical SMILES for 2-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-4-N,4-N-dimethyl-6-N-(3-methyl-2H-pyrrol-5-yl)pyrimidine-4,6-diamine;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-ethylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine;[1-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperidin-4-yl]methanol;2-[4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetamide is C/C=C/C1=CC(Nc2cc(N3CCN(CC(N)=O)CC3)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1.C/C=C/C1=CC(Nc2cc(N3CCN(CC)CC3)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1.C/C=C/C1=CC(Nc2cc(N3CCN(CCO)CC3)nc(Oc3ccc4c(c3Cl)C=C(C)C4)n2)=NC1.CC1=CC(Nc2cc(N(C)C)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1.CC1=CC(Nc2cc(N3CCC(CO)CC3)nc(Oc3cc(F)c4c(c3F)C=C(C)C4)n2)=NC1.
What is the InChIKey of 2-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-4-N,4-N-dimethyl-6-N-(3-methyl-2H-pyrrol-5-yl)pyrimidine-4,6-diamine;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-ethylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine;[1-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperidin-4-yl]methanol;2-[4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetamide?
The InChIKey is HOQBEDBDTVUNRK-MZDFAIEOSA-N. The full InChI is InChI=1S/C27H31ClN6O2.C27H29F2N7O2.C27H30F2N6O.C25H27F2N5O2.C21H21F2N5O/c1-3-4-19-15-23(29-17-19)30-24-16-25(34-9-7-33(8-10-34)11-12-35)32-27(31-24)36-22-6-5-20-13-18(2)14-21(20)26(22)28;1-3-4-17-11-23(31-14-17)32-24-13-25(36-7-5-35(6-8-36)15-22(30)37)34-27(33-24)38-21-12-20(28)18-9-16(2)10-19(18)26(21)29;1-4-6-18-13-23(30-16-18)31-24-15-25(35-9-7-34(5-2)8-10-35)33-27(32-24)36-22-14-21(28)19-11-17(3)12-20(19)26(22)29;1-14-7-17-18(8-14)24(27)20(10-19(17)26)34-25-30-22(29-21-9-15(2)12-28-21)11-23(31-25)32-5-3-16(13-33)4-6-32;1-11-5-13-14(6-11)20(23)16(8-15(13)22)29-21-26-18(9-19(27-21)28(3)4)25-17-7-12(2)10-24-17/h3-6,14-16,35H,7-13,17H2,1-2H3,(H,29,30,31,32);3-4,10-13H,5-9,14-15H2,1-2H3,(H2,30,37)(H,31,32,33,34);4,6,12-15H,5,7-11,16H2,1-3H3,(H,30,31,32,33);8-11,16,33H,3-7,12-13H2,1-2H3,(H,28,29,30,31);6-9H,5,10H2,1-4H3,(H,24,25,26,27)/b2*4-3+;6-4+;;.
What are the key properties of 2-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-4-N,4-N-dimethyl-6-N-(3-methyl-2H-pyrrol-5-yl)pyrimidine-4,6-diamine;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-ethylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine;[1-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperidin-4-yl]methanol;2-[4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetamide?
2-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-4-N,4-N-dimethyl-6-N-(3-methyl-2H-pyrrol-5-yl)pyrimidine-4,6-diamine;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-ethylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine;[1-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperidin-4-yl]methanol;2-[4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetamide has a molecular weight of 2386.13 g/mol, XLogP of 21.57, 29 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-chloro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-4-N,4-N-dimethyl-6-N-(3-methyl-2H-pyrrol-5-yl)pyrimidine-4,6-diamine;2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-ethylpiperazin-1-yl)-N-[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]pyrimidin-4-amine;[1-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-4-yl]piperidin-4-yl]methanol;2-[4-[2-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 158541974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).