(2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide

C25H27F2N9O5S — CID 139269531

About (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide

(2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide (PubChem CID 139269531) has the molecular formula C25H27F2N9O5S and a molecular weight of 603.61 g/mol. Its IUPAC name is (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
• PubChem CID: 139269531
• Molecular Formula: C25H27F2N9O5S
• Molecular Weight: 603.61 g/mol
• Exact Mass: 603.18
• IUPAC Name: (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
• SMILES: COCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CC5C(C4)C5(F)F)nc3)n2)N(C)C1=O
• InChI: InChI=1S/C25H27F2N9O5S/c1-12(36-11-30-19-18(36)22(39)35(24(40)33(19)2)6-14(37)9-41-3)20(38)31-17-10-42-21(32-17)13-4-28-23(29-5-13)34-7-15-16(8-34)25(15,26)27/h4-5,10-12,15-16,18-19H,6-9H2,1-3H3,(H,31,38)/t12-,15?,16?,18?,19?/m0/s1
• InChIKey: OCXRUJDVMXXFSK-LHEYVPOMSA-N
• XLogP: 0.78
• TPSA: 153.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.61
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?

The IUPAC name of (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide (CID 139269531) is (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide.

What is the SMILES notation for (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?

The canonical SMILES for (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide is COCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CC5C(C4)C5(F)F)nc3)n2)N(C)C1=O.

What is the InChIKey of (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?

The InChIKey is OCXRUJDVMXXFSK-LHEYVPOMSA-N. The full InChI is InChI=1S/C25H27F2N9O5S/c1-12(36-11-30-19-18(36)22(39)35(24(40)33(19)2)6-14(37)9-41-3)20(38)31-17-10-42-21(32-17)13-4-28-23(29-5-13)34-7-15-16(8-34)25(15,26)27/h4-5,10-12,15-16,18-19H,6-9H2,1-3H3,(H,31,38)/t12-,15?,16?,18?,19?/m0/s1.

What are the key properties of (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?

(2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide has a molecular weight of 603.61 g/mol, XLogP of 0.78, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 139269531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).