(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-(quinazolin-4-ylamino)pyrrolidin-2-one

C29H37N5O3S — CID 69034669

About (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-(quinazolin-4-ylamino)pyrrolidin-2-one

(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-(quinazolin-4-ylamino)pyrrolidin-2-one (PubChem CID 69034669) has the molecular formula C29H37N5O3S and a molecular weight of 535.71 g/mol. Its IUPAC name is (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-(quinazolin-4-ylamino)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-(quinazolin-4-ylamino)pyrrolidin-2-one
• PubChem CID: 69034669
• Molecular Formula: C29H37N5O3S
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.26
• IUPAC Name: (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-(quinazolin-4-ylamino)pyrrolidin-2-one
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccccc34)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C29H37N5O3S/c1-20(2)33(3)22-13-14-27(21(17-22)18-38(36,37)23-9-5-4-6-10-23)34-16-15-26(29(34)35)32-28-24-11-7-8-12-25(24)30-19-31-28/h4-12,19-22,26-27H,13-18H2,1-3H3,(H,30,31,32)/t21-,22+,26-,27-/m0/s1
• InChIKey: WPDFSIGFQHHGQX-ZKBLBJRCSA-N
• XLogP: 3.99
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-(quinazolin-4-ylamino)pyrrolidin-2-one?

The IUPAC name of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-(quinazolin-4-ylamino)pyrrolidin-2-one (CID 69034669) is (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-(quinazolin-4-ylamino)pyrrolidin-2-one.

What is the SMILES notation for (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-(quinazolin-4-ylamino)pyrrolidin-2-one?

The canonical SMILES for (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-(quinazolin-4-ylamino)pyrrolidin-2-one is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccccc34)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.

What is the InChIKey of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-(quinazolin-4-ylamino)pyrrolidin-2-one?

The InChIKey is WPDFSIGFQHHGQX-ZKBLBJRCSA-N. The full InChI is InChI=1S/C29H37N5O3S/c1-20(2)33(3)22-13-14-27(21(17-22)18-38(36,37)23-9-5-4-6-10-23)34-16-15-26(29(34)35)32-28-24-11-7-8-12-25(24)30-19-31-28/h4-12,19-22,26-27H,13-18H2,1-3H3,(H,30,31,32)/t21-,22+,26-,27-/m0/s1.

What are the key properties of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-(quinazolin-4-ylamino)pyrrolidin-2-one?

(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-(quinazolin-4-ylamino)pyrrolidin-2-one has a molecular weight of 535.71 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-(quinazolin-4-ylamino)pyrrolidin-2-one is sourced from PubChem (CID 69034669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).