2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide

C28H32ClN5O4S — CID 166968552

About 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide

2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide (PubChem CID 166968552) has the molecular formula C28H32ClN5O4S and a molecular weight of 570.12 g/mol. Its IUPAC name is 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide
• PubChem CID: 166968552
• Molecular Formula: C28H32ClN5O4S
• Molecular Weight: 570.12 g/mol
• Exact Mass: 569.19
• IUPAC Name: 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide
• SMILES: Cc1cccc([C@@H](CO)NC(=O)C(C)N2CCc3sc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1
• InChI: InChI=1S/C28H32ClN5O4S/c1-16-4-3-5-18(12-16)22(15-35)32-26(36)17(2)34-9-6-23-20(27(34)37)13-24(39-23)25-21(29)14-30-28(33-25)31-19-7-10-38-11-8-19/h3-5,12-14,17,19,22,35H,6-11,15H2,1-2H3,(H,32,36)(H,30,31,33)/t17?,22-/m1/s1
• InChIKey: NUXSFGKCXCZTCW-IVAFLUGOSA-N
• XLogP: 3.99
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.12
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide?

The IUPAC name of 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide (CID 166968552) is 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide.

What is the SMILES notation for 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide?

The canonical SMILES for 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide is Cc1cccc([C@@H](CO)NC(=O)C(C)N2CCc3sc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1.

What is the InChIKey of 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide?

The InChIKey is NUXSFGKCXCZTCW-IVAFLUGOSA-N. The full InChI is InChI=1S/C28H32ClN5O4S/c1-16-4-3-5-18(12-16)22(15-35)32-26(36)17(2)34-9-6-23-20(27(34)37)13-24(39-23)25-21(29)14-30-28(33-25)31-19-7-10-38-11-8-19/h3-5,12-14,17,19,22,35H,6-11,15H2,1-2H3,(H,32,36)(H,30,31,33)/t17?,22-/m1/s1.

What are the key properties of 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide?

2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide has a molecular weight of 570.12 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide is sourced from PubChem (CID 166968552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).