(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one

C31H43N7O3S — CID 69039099

About (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one

(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one (PubChem CID 69039099) has the molecular formula C31H43N7O3S and a molecular weight of 593.80 g/mol. Its IUPAC name is (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one
• PubChem CID: 69039099
• Molecular Formula: C31H43N7O3S
• Molecular Weight: 593.80 g/mol
• Exact Mass: 593.31
• IUPAC Name: (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4cnc(C(C)(C)C)nc34)C2=O)[C@@H](CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C31H43N7O3S/c1-20(2)37(6)22-12-13-26(21(16-22)18-42(40,41)23-10-8-7-9-11-23)38-15-14-24(29(38)39)35-28-27-25(33-19-34-28)17-32-30(36-27)31(3,4)5/h7-11,17,19-22,24,26H,12-16,18H2,1-6H3,(H,33,34,35)/t21-,22-,24+,26+/m1/s1
• InChIKey: CZSASXDGJGRDOR-IDKQNPPTSA-N
• XLogP: 4.08
• TPSA: 121.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.80
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one?

The IUPAC name of (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one (CID 69039099) is (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one.

What is the SMILES notation for (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one?

The canonical SMILES for (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4cnc(C(C)(C)C)nc34)C2=O)[C@@H](CS(=O)(=O)c2ccccc2)C1.

What is the InChIKey of (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one?

The InChIKey is CZSASXDGJGRDOR-IDKQNPPTSA-N. The full InChI is InChI=1S/C31H43N7O3S/c1-20(2)37(6)22-12-13-26(21(16-22)18-42(40,41)23-10-8-7-9-11-23)38-15-14-24(29(38)39)35-28-27-25(33-19-34-28)17-32-30(36-27)31(3,4)5/h7-11,17,19-22,24,26H,12-16,18H2,1-6H3,(H,33,34,35)/t21-,22-,24+,26+/m1/s1.

What are the key properties of (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one?

(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one has a molecular weight of 593.80 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 69039099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).