2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-3-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-2-methyl-5H-pyrrolo[2,3-b]pyrazine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-3-methyl-5H-pyrrolo[2,3-b]pyrazine;5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine

C121H123Cl2F4N27S5 — CID 157132276

IUPAC2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-3-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-2-methyl-5H-pyrrolo[2,3-b]pyrazine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-3-methyl-5H-pyrrolo[2,3-b]pyrazine;5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccsc2)nc(-c2c[nH]c3ncc(Cl)nc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nccnc23)nc(-c2cccs2)c1F.Cc1ccc(-c2nc(-c3c[nH]c4ncc(Cl)nc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C)c2F)s1.Cc1cnc2[nH]cc(-c3nc(C[C@H]4C5CCC(CC5)[C@@H]4C)c(F)c(-c4cccs4)n3)c2n1.Cc1cnc2c(-c3nc(C[C@H]4C5CCC(CC5)[C@@H]4C)c(F)c(-c4cccs4)n3)c[nH]c2n1
InChIInChI=1S/2C25H26FN5S.C24H24ClFN6S.C24H24ClN5S.C23H23FN6S/c1-13-11-27-25-22(29-13)18(12-28-25)24-30-19(21(26)23(31-24)20-4-3-9-32-20)10-17-14(2)15-5-7-16(17)8-6-15;1-13-11-27-22-18(12-28-25(22)29-13)24-30-19(21(26)23(31-24)20-4-3-9-32-20)10-17-14(2)15-5-7-16(17)8-6-15;1-11-3-8-16(33-11)21-18(26)23(30-19-12(2)13-4-6-14(19)7-5-13)32-22(31-21)15-9-27-24-20(15)29-17(25)10-28-24;1-13-14-2-4-15(5-3-14)18(13)8-17-9-20(16-6-7-31-12-16)29-23(28-17)19-10-26-24-22(19)30-21(25)11-27-24;1-12-13-4-6-14(7-5-13)18(12)28-22-17(24)20(16-3-2-10-31-16)29-21(30-22)15-11-27-23-19(15)25-8-9-26-23/h3-4,9,11-12,14-17H,5-8,10H2,1-2H3,(H,27,28);3-4,9,11-12,14-17H,5-8,10H2,1-2H3,(H,28,29);3,8-10,12-14,19H,4-7H2,1-2H3,(H,27,28)(H,30,31,32);6-7,9-15,18H,2-5,8H2,1H3,(H,26,27);2-3,8-14,18H,4-7H2,1H3,(H,26,27)(H,28,29,30)/t2*14-,15?,16?,17+;12-,13?,14?,19+;13-,14?,15?,18+;12-,13?,14?,18+/m00000/s1
InChIKeyAJFCXBNNFGCKRE-SXZBEZLVSA-N
MW2262.74 g/mol
LogP30.82
Rot. Bonds20

About 2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-3-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-2-methyl-5H-pyrrolo[2,3-b]pyrazine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-3-methyl-5H-pyrrolo[2,3-b]pyrazine;5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine

2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-3-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-2-methyl-5H-pyrrolo[2,3-b]pyrazine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-3-methyl-5H-pyrrolo[2,3-b]pyrazine;5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine (PubChem CID 157132276) has the molecular formula C121H123Cl2F4N27S5 and a molecular weight of 2262.74 g/mol. Its IUPAC name is 2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-3-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-2-methyl-5H-pyrrolo[2,3-b]pyrazine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-3-methyl-5H-pyrrolo[2,3-b]pyrazine;5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-3-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-2-methyl-5H-pyrrolo[2,3-b]pyrazine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-3-methyl-5H-pyrrolo[2,3-b]pyrazine;5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine
PubChem CID157132276
Molecular FormulaC121H123Cl2F4N27S5
Molecular Weight2262.74 g/mol
Exact Mass2259.84
IUPAC Name2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-3-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-2-methyl-5H-pyrrolo[2,3-b]pyrazine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-3-methyl-5H-pyrrolo[2,3-b]pyrazine;5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccsc2)nc(-c2c[nH]c3ncc(Cl)nc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nccnc23)nc(-c2cccs2)c1F.Cc1ccc(-c2nc(-c3c[nH]c4ncc(Cl)nc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C)c2F)s1.Cc1cnc2[nH]cc(-c3nc(C[C@H]4C5CCC(CC5)[C@@H]4C)c(F)c(-c4cccs4)n3)c2n1.Cc1cnc2c(-c3nc(C[C@H]4C5CCC(CC5)[C@@H]4C)c(F)c(-c4cccs4)n3)c[nH]c2n1
InChIInChI=1S/2C25H26FN5S.C24H24ClFN6S.C24H24ClN5S.C23H23FN6S/c1-13-11-27-25-22(29-13)18(12-28-25)24-30-19(21(26)23(31-24)20-4-3-9-32-20)10-17-14(2)15-5-7-16(17)8-6-15;1-13-11-27-22-18(12-28-25(22)29-13)24-30-19(21(26)23(31-24)20-4-3-9-32-20)10-17-14(2)15-5-7-16(17)8-6-15;1-11-3-8-16(33-11)21-18(26)23(30-19-12(2)13-4-6-14(19)7-5-13)32-22(31-21)15-9-27-24-20(15)29-17(25)10-28-24;1-13-14-2-4-15(5-3-14)18(13)8-17-9-20(16-6-7-31-12-16)29-23(28-17)19-10-26-24-22(19)30-21(25)11-27-24;1-12-13-4-6-14(7-5-13)18(12)28-22-17(24)20(16-3-2-10-31-16)29-21(30-22)15-11-27-23-19(15)25-8-9-26-23/h3-4,9,11-12,14-17H,5-8,10H2,1-2H3,(H,27,28);3-4,9,11-12,14-17H,5-8,10H2,1-2H3,(H,28,29);3,8-10,12-14,19H,4-7H2,1-2H3,(H,27,28)(H,30,31,32);6-7,9-15,18H,2-5,8H2,1H3,(H,26,27);2-3,8-14,18H,4-7H2,1H3,(H,26,27)(H,28,29,30)/t2*14-,15?,16?,17+;12-,13?,14?,19+;13-,14?,15?,18+;12-,13?,14?,18+/m00000/s1
InChIKeyAJFCXBNNFGCKRE-SXZBEZLVSA-N
XLogP30.82
TPSA360.81 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002262.74
LogP ≤ 530.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Analyze 2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-3-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-2-methyl-5H-pyrrolo[2,3-b]pyrazine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-3-methyl-5H-pyrrolo[2,3-b]pyrazine;5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-amine
CID 135136889
N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine
CID 135136899
N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-yl-1,4-dihydropyrimidin-4-amine
CID 135136900
N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-amine
CID 135136915
N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-amine
CID 135136965
N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine
CID 135137001
N-(2-bicyclo[2.2.2]octanyl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-amine
CID 135137003
6-(1-benzothiophen-2-yl)-N-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-amine
CID 135137021
3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 137024832
N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-amine
CID 148859471
CID 158493308
CID 158493308
1-(4H-imidazol-2-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[(1-methylimidazol-2-yl)methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-(2H-pyrrol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-(3H-pyrrol-5-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 160336757

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-3-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-2-methyl-5H-pyrrolo[2,3-b]pyrazine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-3-methyl-5H-pyrrolo[2,3-b]pyrazine;5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine?
The IUPAC name of 2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-3-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-2-methyl-5H-pyrrolo[2,3-b]pyrazine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-3-methyl-5H-pyrrolo[2,3-b]pyrazine;5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine (CID 157132276) is 2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-3-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-2-methyl-5H-pyrrolo[2,3-b]pyrazine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-3-methyl-5H-pyrrolo[2,3-b]pyrazine;5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine.
What is the SMILES notation for 2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-3-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-2-methyl-5H-pyrrolo[2,3-b]pyrazine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-3-methyl-5H-pyrrolo[2,3-b]pyrazine;5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine?
The canonical SMILES for 2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-3-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-2-methyl-5H-pyrrolo[2,3-b]pyrazine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-3-methyl-5H-pyrrolo[2,3-b]pyrazine;5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine is C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccsc2)nc(-c2c[nH]c3ncc(Cl)nc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nccnc23)nc(-c2cccs2)c1F.Cc1ccc(-c2nc(-c3c[nH]c4ncc(Cl)nc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C)c2F)s1.Cc1cnc2[nH]cc(-c3nc(C[C@H]4C5CCC(CC5)[C@@H]4C)c(F)c(-c4cccs4)n3)c2n1.Cc1cnc2c(-c3nc(C[C@H]4C5CCC(CC5)[C@@H]4C)c(F)c(-c4cccs4)n3)c[nH]c2n1.
What is the InChIKey of 2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-3-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-2-methyl-5H-pyrrolo[2,3-b]pyrazine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-3-methyl-5H-pyrrolo[2,3-b]pyrazine;5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine?
The InChIKey is AJFCXBNNFGCKRE-SXZBEZLVSA-N. The full InChI is InChI=1S/2C25H26FN5S.C24H24ClFN6S.C24H24ClN5S.C23H23FN6S/c1-13-11-27-25-22(29-13)18(12-28-25)24-30-19(21(26)23(31-24)20-4-3-9-32-20)10-17-14(2)15-5-7-16(17)8-6-15;1-13-11-27-22-18(12-28-25(22)29-13)24-30-19(21(26)23(31-24)20-4-3-9-32-20)10-17-14(2)15-5-7-16(17)8-6-15;1-11-3-8-16(33-11)21-18(26)23(30-19-12(2)13-4-6-14(19)7-5-13)32-22(31-21)15-9-27-24-20(15)29-17(25)10-28-24;1-13-14-2-4-15(5-3-14)18(13)8-17-9-20(16-6-7-31-12-16)29-23(28-17)19-10-26-24-22(19)30-21(25)11-27-24;1-12-13-4-6-14(7-5-13)18(12)28-22-17(24)20(16-3-2-10-31-16)29-21(30-22)15-11-27-23-19(15)25-8-9-26-23/h3-4,9,11-12,14-17H,5-8,10H2,1-2H3,(H,27,28);3-4,9,11-12,14-17H,5-8,10H2,1-2H3,(H,28,29);3,8-10,12-14,19H,4-7H2,1-2H3,(H,27,28)(H,30,31,32);6-7,9-15,18H,2-5,8H2,1H3,(H,26,27);2-3,8-14,18H,4-7H2,1H3,(H,26,27)(H,28,29,30)/t2*14-,15?,16?,17+;12-,13?,14?,19+;13-,14?,15?,18+;12-,13?,14?,18+/m00000/s1.
What are the key properties of 2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-3-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-2-methyl-5H-pyrrolo[2,3-b]pyrazine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-3-methyl-5H-pyrrolo[2,3-b]pyrazine;5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine?
2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-3-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-2-methyl-5H-pyrrolo[2,3-b]pyrazine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-3-methyl-5H-pyrrolo[2,3-b]pyrazine;5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine has a molecular weight of 2262.74 g/mol, XLogP of 30.82, 20 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-3-ylpyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine;2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(5-methylthiophen-2-yl)pyrimidin-4-amine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-2-methyl-5H-pyrrolo[2,3-b]pyrazine;7-[5-fluoro-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-thiophen-2-ylpyrimidin-2-yl]-3-methyl-5H-pyrrolo[2,3-b]pyrazine;5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-amine is sourced from PubChem (CID 157132276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).