4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C102H116ClN17O14S2 — CID 167700559

About 4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 167700559) has the molecular formula C102H116ClN17O14S2 and a molecular weight of 1903.74 g/mol. Its IUPAC name is 4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 167700559
• Molecular Formula: C102H116ClN17O14S2
• Molecular Weight: 1903.74 g/mol
• Exact Mass: 1901.80
• IUPAC Name: 4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(Cl)nc(N6CCOC[C@@H]6C6CCCCC6)c5c4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCO[C@H](CO)C6)nc(N6CCOC[C@@H]6C6CCCCC6)c5c4)cn(C)c(=O)c32)cc1.Cn1cc(-c2ccc3nc(N4CCO[C@H](CO)C4)nc(N4CCOC[C@@H]4C4CCCCC4)c3c2)c2cc[nH]c2c1=O
• InChI: InChI=1S/C38H44N6O6S.C33H34ClN5O4S.C31H38N6O4/c1-25-8-11-29(12-9-25)51(47,48)44-15-14-30-32(22-41(2)37(46)35(30)44)27-10-13-33-31(20-27)36(40-38(39-33)42-16-19-50-28(21-42)23-45)43-17-18-49-24-34(43)26-6-4-3-5-7-26;1-21-8-11-24(12-9-21)44(41,42)39-15-14-25-27(19-37(2)32(40)30(25)39)23-10-13-28-26(18-23)31(36-33(34)35-28)38-16-17-43-20-29(38)22-6-4-3-5-7-22;1-35-17-25(23-9-10-32-28(23)30(35)39)21-7-8-26-24(15-21)29(34-31(33-26)36-11-14-41-22(16-36)18-38)37-12-13-40-19-27(37)20-5-3-2-4-6-20/h8-15,20,22,26,28,34,45H,3-7,16-19,21,23-24H2,1-2H3;8-15,18-19,22,29H,3-7,16-17,20H2,1-2H3;7-10,15,17,20,22,27,32,38H,2-6,11-14,16,18-19H2,1H3/t28-,34+;29-;22-,27+/m010/s1
• InChIKey: YHZDMZNWETZUOR-VTGWWTBMSA-N
• XLogP: 13.87
• TPSA: 340.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1903.74
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 167700559) is 4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(Cl)nc(N6CCOC[C@@H]6C6CCCCC6)c5c4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ccc5nc(N6CCO[C@H](CO)C6)nc(N6CCOC[C@@H]6C6CCCCC6)c5c4)cn(C)c(=O)c32)cc1.Cn1cc(-c2ccc3nc(N4CCO[C@H](CO)C4)nc(N4CCOC[C@@H]4C4CCCCC4)c3c2)c2cc[nH]c2c1=O.

What is the InChIKey of 4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is YHZDMZNWETZUOR-VTGWWTBMSA-N. The full InChI is InChI=1S/C38H44N6O6S.C33H34ClN5O4S.C31H38N6O4/c1-25-8-11-29(12-9-25)51(47,48)44-15-14-30-32(22-41(2)37(46)35(30)44)27-10-13-33-31(20-27)36(40-38(39-33)42-16-19-50-28(21-42)23-45)43-17-18-49-24-34(43)26-6-4-3-5-7-26;1-21-8-11-24(12-9-21)44(41,42)39-15-14-25-27(19-37(2)32(40)30(25)39)23-10-13-28-26(18-23)31(36-33(34)35-28)38-16-17-43-20-29(38)22-6-4-3-5-7-22;1-35-17-25(23-9-10-32-28(23)30(35)39)21-7-8-26-24(15-21)29(34-31(33-26)36-11-14-41-22(16-36)18-38)37-12-13-40-19-27(37)20-5-3-2-4-6-20/h8-15,20,22,26,28,34,45H,3-7,16-19,21,23-24H2,1-2H3;8-15,18-19,22,29H,3-7,16-17,20H2,1-2H3;7-10,15,17,20,22,27,32,38H,2-6,11-14,16,18-19H2,1H3/t28-,34+;29-;22-,27+/m010/s1.

What are the key properties of 4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 1903.74 g/mol, XLogP of 13.87, 17 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-4-[(3S)-3-cyclohexylmorpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one;4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 167700559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).