2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-[5-(difluoromethoxy)-6-methoxy-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane

C77H91F6N21O9 — CID 157243419

IUPAC2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-[5-(difluoromethoxy)-6-methoxy-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane
SMILESC.C.C.COc1cc2c(cc1OC(F)F)CN(c1nccc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2.COc1cc2c(cc1OC)CCN(c1nccc(C(=O)Nc3cnccc3N3CCNCC3)n1)CC2.O=C(Nc1cnccc1N1CCNCC1)c1ccnc(N2Cc3cc(OC(F)F)c(OC(F)F)cc3C2)n1
InChIInChI=1S/C26H31N7O3.C24H23F4N7O3.C24H25F2N7O3.3CH4/c1-35-23-15-18-5-11-33(12-6-19(18)16-24(23)36-2)26-29-8-3-20(31-26)25(34)30-21-17-28-7-4-22(21)32-13-9-27-10-14-32;25-22(26)37-19-9-14-12-35(13-15(14)10-20(19)38-23(27)28)24-31-4-1-16(33-24)21(36)32-17-11-30-3-2-18(17)34-7-5-29-6-8-34;1-35-20-10-15-13-33(14-16(15)11-21(20)36-23(25)26)24-29-5-2-17(31-24)22(34)30-18-12-28-4-3-19(18)32-8-6-27-7-9-32;;;/h3-4,7-8,15-17,27H,5-6,9-14H2,1-2H3,(H,30,34);1-4,9-11,22-23,29H,5-8,12-13H2,(H,32,36);2-5,10-12,23,27H,6-9,13-14H2,1H3,(H,30,34);3*1H4
InChIKeyAVLZXNNXUWTMRI-UHFFFAOYSA-N
MW1568.70 g/mol
LogP9.98
Rot. Bonds21

About 2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-[5-(difluoromethoxy)-6-methoxy-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane

2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-[5-(difluoromethoxy)-6-methoxy-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane (PubChem CID 157243419) has the molecular formula C77H91F6N21O9 and a molecular weight of 1568.70 g/mol. Its IUPAC name is 2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-[5-(difluoromethoxy)-6-methoxy-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane.

Molecular Properties

Compound Name2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-[5-(difluoromethoxy)-6-methoxy-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane
PubChem CID157243419
Molecular FormulaC77H91F6N21O9
Molecular Weight1568.70 g/mol
Exact Mass1567.72
IUPAC Name2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-[5-(difluoromethoxy)-6-methoxy-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane
SMILESC.C.C.COc1cc2c(cc1OC(F)F)CN(c1nccc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2.COc1cc2c(cc1OC)CCN(c1nccc(C(=O)Nc3cnccc3N3CCNCC3)n1)CC2.O=C(Nc1cnccc1N1CCNCC1)c1ccnc(N2Cc3cc(OC(F)F)c(OC(F)F)cc3C2)n1
InChIInChI=1S/C26H31N7O3.C24H23F4N7O3.C24H25F2N7O3.3CH4/c1-35-23-15-18-5-11-33(12-6-19(18)16-24(23)36-2)26-29-8-3-20(31-26)25(34)30-21-17-28-7-4-22(21)32-13-9-27-10-14-32;25-22(26)37-19-9-14-12-35(13-15(14)10-20(19)38-23(27)28)24-31-4-1-16(33-24)21(36)32-17-11-30-3-2-18(17)34-7-5-29-6-8-34;1-35-20-10-15-13-33(14-16(15)11-21(20)36-23(25)26)24-29-5-2-17(31-24)22(34)30-18-12-28-4-3-19(18)32-8-6-27-7-9-32;;;/h3-4,7-8,15-17,27H,5-6,9-14H2,1-2H3,(H,30,34);1-4,9-11,22-23,29H,5-8,12-13H2,(H,32,36);2-5,10-12,23,27H,6-9,13-14H2,1H3,(H,30,34);3*1H4
InChIKeyAVLZXNNXUWTMRI-UHFFFAOYSA-N
XLogP9.98
TPSA314.22 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001568.70
LogP ≤ 59.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Analyze 2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-[5-(difluoromethoxy)-6-methoxy-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane with MolForge

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Related Compounds

2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-ylpyridin-3-yl)pyrimidine-4-carboxamide
CID 59569318
2-[5-(difluoromethoxy)-6-methoxy-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-ylpyridin-3-yl)pyrimidine-4-carboxamide
CID 59569403
4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one
CID 59868706
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 59868711
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one
CID 59868713
4-(4-benzylpiperazin-1-yl)-2-[1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one
CID 68721563
1-[(4-Methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 157273625
4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one
CID 159067542
2-(3,4-Dimethoxyphenyl)-7-(2-methyl-4-pyridinyl)pyrido[1,2-a]pyrimidin-4-one;2-(2,3-dimethylimidazo[1,2-a]pyridin-6-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-ethylimidazo[1,2-a]pyridin-6-yl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;7-piperazin-1-yl-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]pyrido[1,2-a]pyrimidin-4-one
CID 160495791
1-[(4-Methoxyphenyl)methyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 161693077
5-acetamido-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;2,2-difluoro-N-[4-methyl-3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]-1,3-benzodioxole-5-carboxamide;2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]-5-[1-[4-(trifluoromethyl)phenyl]ethenylamino]benzamide
CID 161850148
7-[6-[8-[[4-(Difluoromethoxy)-2-fluorophenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-(3-fluoroanilino)-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one
CID 171068256

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-[5-(difluoromethoxy)-6-methoxy-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane?
The IUPAC name of 2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-[5-(difluoromethoxy)-6-methoxy-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane (CID 157243419) is 2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-[5-(difluoromethoxy)-6-methoxy-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane.
What is the SMILES notation for 2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-[5-(difluoromethoxy)-6-methoxy-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane?
The canonical SMILES for 2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-[5-(difluoromethoxy)-6-methoxy-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane is C.C.C.COc1cc2c(cc1OC(F)F)CN(c1nccc(C(=O)Nc3cnccc3N3CCNCC3)n1)C2.COc1cc2c(cc1OC)CCN(c1nccc(C(=O)Nc3cnccc3N3CCNCC3)n1)CC2.O=C(Nc1cnccc1N1CCNCC1)c1ccnc(N2Cc3cc(OC(F)F)c(OC(F)F)cc3C2)n1.
What is the InChIKey of 2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-[5-(difluoromethoxy)-6-methoxy-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane?
The InChIKey is AVLZXNNXUWTMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3.C24H23F4N7O3.C24H25F2N7O3.3CH4/c1-35-23-15-18-5-11-33(12-6-19(18)16-24(23)36-2)26-29-8-3-20(31-26)25(34)30-21-17-28-7-4-22(21)32-13-9-27-10-14-32;25-22(26)37-19-9-14-12-35(13-15(14)10-20(19)38-23(27)28)24-31-4-1-16(33-24)21(36)32-17-11-30-3-2-18(17)34-7-5-29-6-8-34;1-35-20-10-15-13-33(14-16(15)11-21(20)36-23(25)26)24-29-5-2-17(31-24)22(34)30-18-12-28-4-3-19(18)32-8-6-27-7-9-32;;;/h3-4,7-8,15-17,27H,5-6,9-14H2,1-2H3,(H,30,34);1-4,9-11,22-23,29H,5-8,12-13H2,(H,32,36);2-5,10-12,23,27H,6-9,13-14H2,1H3,(H,30,34);3*1H4.
What are the key properties of 2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-[5-(difluoromethoxy)-6-methoxy-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane?
2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-[5-(difluoromethoxy)-6-methoxy-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane has a molecular weight of 1568.70 g/mol, XLogP of 9.98, 21 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-[5-(difluoromethoxy)-6-methoxy-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide;methane is sourced from PubChem (CID 157243419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).