(5S)-5-[[2-[[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-methylbutyl]-methylamino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

C24H34ClN5O3S — CID 70266055

About (5S)-5-[[2-[[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-methylbutyl]-methylamino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

(5S)-5-[[2-[[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-methylbutyl]-methylamino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 70266055) has the molecular formula C24H34ClN5O3S and a molecular weight of 508.09 g/mol. Its IUPAC name is (5S)-5-[[2-[[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-methylbutyl]-methylamino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[2-[[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-methylbutyl]-methylamino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• PubChem CID: 70266055
• Molecular Formula: C24H34ClN5O3S
• Molecular Weight: 508.09 g/mol
• Exact Mass: 507.21
• IUPAC Name: (5S)-5-[[2-[[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-methylbutyl]-methylamino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• SMILES: CN1C[C@@H](Nc2nc(N(C)CCC(C)(CO)C3=CCC(Cl)C=C3)nc3c2S(=O)CC3)CCC1=O
• InChI: InChI=1S/C24H34ClN5O3S/c1-24(15-31,16-4-6-17(25)7-5-16)11-12-29(2)23-27-19-10-13-34(33)21(19)22(28-23)26-18-8-9-20(32)30(3)14-18/h4-6,17-18,31H,7-15H2,1-3H3,(H,26,27,28)/t17?,18-,24?,34?/m0/s1
• InChIKey: KGRGWXKLFQXLSR-HCCBZOHZSA-N
• XLogP: 2.49
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.09
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-[[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-methylbutyl]-methylamino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The IUPAC name of (5S)-5-[[2-[[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-methylbutyl]-methylamino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 70266055) is (5S)-5-[[2-[[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-methylbutyl]-methylamino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

What is the SMILES notation for (5S)-5-[[2-[[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-methylbutyl]-methylamino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The canonical SMILES for (5S)-5-[[2-[[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-methylbutyl]-methylamino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is CN1C[C@@H](Nc2nc(N(C)CCC(C)(CO)C3=CCC(Cl)C=C3)nc3c2S(=O)CC3)CCC1=O.

What is the InChIKey of (5S)-5-[[2-[[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-methylbutyl]-methylamino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The InChIKey is KGRGWXKLFQXLSR-HCCBZOHZSA-N. The full InChI is InChI=1S/C24H34ClN5O3S/c1-24(15-31,16-4-6-17(25)7-5-16)11-12-29(2)23-27-19-10-13-34(33)21(19)22(28-23)26-18-8-9-20(32)30(3)14-18/h4-6,17-18,31H,7-15H2,1-3H3,(H,26,27,28)/t17?,18-,24?,34?/m0/s1.

What are the key properties of (5S)-5-[[2-[[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-methylbutyl]-methylamino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

(5S)-5-[[2-[[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-methylbutyl]-methylamino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 508.09 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[2-[[3-(4-chlorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-methylbutyl]-methylamino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 70266055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).