6-chloro-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]quinazoline-2-carboxamide;bis(2-(4-hydroxy-4-methylpiperidin-1-yl)-N-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide);1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide

C81H89ClN28O6S2 — CID 159373120

IUPAC6-chloro-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]quinazoline-2-carboxamide;bis(2-(4-hydroxy-4-methylpiperidin-1-yl)-N-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide);1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide
SMILESCC1(O)CCN(c2nc(C(=O)NC3CCN(c4nccn5ccnc45)C3)cs2)CC1.CC1(O)CCN(c2nc(C(=O)NC3CCN(c4nccn5ccnc45)C3)cs2)CC1.Cc1ccccc1-n1ccc(C(=O)N[C@H]2CCN(c3nccn4cnnc34)C2)n1.Cc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncc4cc(Cl)ccc4n3)C2)n1
InChIInChI=1S/C21H19ClN6O.C20H20N8O.2C20H25N7O2S/c1-13-11-27-7-2-3-18(27)20(24-13)28-8-6-16(12-28)25-21(29)19-23-10-14-9-15(22)4-5-17(14)26-19;1-14-4-2-3-5-17(14)28-10-7-16(25-28)20(29)23-15-6-9-26(12-15)18-19-24-22-13-27(19)11-8-21-18;2*1-20(29)3-8-26(9-4-20)19-24-15(13-30-19)18(28)23-14-2-7-27(12-14)17-16-21-5-10-25(16)11-6-22-17/h2-5,7,9-11,16H,6,8,12H2,1H3,(H,25,29);2-5,7-8,10-11,13,15H,6,9,12H2,1H3,(H,23,29);2*5-6,10-11,13-14,29H,2-4,7-9,12H2,1H3,(H,23,28)/t16-;15-;;/m00../s1
InChIKeyLJZIAUOCEVTILN-RCDFIFHRSA-N
MW1650.38 g/mol
LogP7.97
Rot. Bonds15

About 6-chloro-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]quinazoline-2-carboxamide;bis(2-(4-hydroxy-4-methylpiperidin-1-yl)-N-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide);1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide

6-chloro-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]quinazoline-2-carboxamide;bis(2-(4-hydroxy-4-methylpiperidin-1-yl)-N-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide);1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide (PubChem CID 159373120) has the molecular formula C81H89ClN28O6S2 and a molecular weight of 1650.38 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]quinazoline-2-carboxamide;bis(2-(4-hydroxy-4-methylpiperidin-1-yl)-N-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide);1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]quinazoline-2-carboxamide;bis(2-(4-hydroxy-4-methylpiperidin-1-yl)-N-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide);1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide
PubChem CID159373120
Molecular FormulaC81H89ClN28O6S2
Molecular Weight1650.38 g/mol
Exact Mass1648.66
IUPAC Name6-chloro-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]quinazoline-2-carboxamide;bis(2-(4-hydroxy-4-methylpiperidin-1-yl)-N-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide);1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide
SMILESCC1(O)CCN(c2nc(C(=O)NC3CCN(c4nccn5ccnc45)C3)cs2)CC1.CC1(O)CCN(c2nc(C(=O)NC3CCN(c4nccn5ccnc45)C3)cs2)CC1.Cc1ccccc1-n1ccc(C(=O)N[C@H]2CCN(c3nccn4cnnc34)C2)n1.Cc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncc4cc(Cl)ccc4n3)C2)n1
InChIInChI=1S/C21H19ClN6O.C20H20N8O.2C20H25N7O2S/c1-13-11-27-7-2-3-18(27)20(24-13)28-8-6-16(12-28)25-21(29)19-23-10-14-9-15(22)4-5-17(14)26-19;1-14-4-2-3-5-17(14)28-10-7-16(25-28)20(29)23-15-6-9-26(12-15)18-19-24-22-13-27(19)11-8-21-18;2*1-20(29)3-8-26(9-4-20)19-24-15(13-30-19)18(28)23-14-2-7-27(12-14)17-16-21-5-10-25(16)11-6-22-17/h2-5,7,9-11,16H,6,8,12H2,1H3,(H,25,29);2-5,7-8,10-11,13,15H,6,9,12H2,1H3,(H,23,29);2*5-6,10-11,13-14,29H,2-4,7-9,12H2,1H3,(H,23,28)/t16-;15-;;/m00../s1
InChIKeyLJZIAUOCEVTILN-RCDFIFHRSA-N
XLogP7.97
TPSA366.44 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds15
Heavy Atoms118
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001650.38
LogP ≤ 57.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Analyze 6-chloro-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]quinazoline-2-carboxamide;bis(2-(4-hydroxy-4-methylpiperidin-1-yl)-N-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide);1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]quinazoline-2-carboxamide;bis(2-(4-hydroxy-4-methylpiperidin-1-yl)-N-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide);1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 6-chloro-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]quinazoline-2-carboxamide;bis(2-(4-hydroxy-4-methylpiperidin-1-yl)-N-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide);1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide (CID 159373120) is 6-chloro-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]quinazoline-2-carboxamide;bis(2-(4-hydroxy-4-methylpiperidin-1-yl)-N-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide);1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]quinazoline-2-carboxamide;bis(2-(4-hydroxy-4-methylpiperidin-1-yl)-N-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide);1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]quinazoline-2-carboxamide;bis(2-(4-hydroxy-4-methylpiperidin-1-yl)-N-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide);1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide is CC1(O)CCN(c2nc(C(=O)NC3CCN(c4nccn5ccnc45)C3)cs2)CC1.CC1(O)CCN(c2nc(C(=O)NC3CCN(c4nccn5ccnc45)C3)cs2)CC1.Cc1ccccc1-n1ccc(C(=O)N[C@H]2CCN(c3nccn4cnnc34)C2)n1.Cc1cn2cccc2c(N2CC[C@H](NC(=O)c3ncc4cc(Cl)ccc4n3)C2)n1.
What is the InChIKey of 6-chloro-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]quinazoline-2-carboxamide;bis(2-(4-hydroxy-4-methylpiperidin-1-yl)-N-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide);1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide?
The InChIKey is LJZIAUOCEVTILN-RCDFIFHRSA-N. The full InChI is InChI=1S/C21H19ClN6O.C20H20N8O.2C20H25N7O2S/c1-13-11-27-7-2-3-18(27)20(24-13)28-8-6-16(12-28)25-21(29)19-23-10-14-9-15(22)4-5-17(14)26-19;1-14-4-2-3-5-17(14)28-10-7-16(25-28)20(29)23-15-6-9-26(12-15)18-19-24-22-13-27(19)11-8-21-18;2*1-20(29)3-8-26(9-4-20)19-24-15(13-30-19)18(28)23-14-2-7-27(12-14)17-16-21-5-10-25(16)11-6-22-17/h2-5,7,9-11,16H,6,8,12H2,1H3,(H,25,29);2-5,7-8,10-11,13,15H,6,9,12H2,1H3,(H,23,29);2*5-6,10-11,13-14,29H,2-4,7-9,12H2,1H3,(H,23,28)/t16-;15-;;/m00../s1.
What are the key properties of 6-chloro-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]quinazoline-2-carboxamide;bis(2-(4-hydroxy-4-methylpiperidin-1-yl)-N-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide);1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide?
6-chloro-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]quinazoline-2-carboxamide;bis(2-(4-hydroxy-4-methylpiperidin-1-yl)-N-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide);1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide has a molecular weight of 1650.38 g/mol, XLogP of 7.97, 15 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]quinazoline-2-carboxamide;bis(2-(4-hydroxy-4-methylpiperidin-1-yl)-N-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide);1-(2-methylphenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 159373120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).