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

C23H22F2N10O3S — CID 139269350

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

(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide (PubChem CID 139269350) has the molecular formula C23H22F2N10O3S and a molecular weight of 556.56 g/mol. Its IUPAC name is (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
• PubChem CID: 139269350
• Molecular Formula: C23H22F2N10O3S
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.16
• IUPAC Name: (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
• SMILES: C[C@@H](C(=O)Nc1csc(-c2cnc(N3CC4C(C3)C4(F)F)nc2)n1)N1C=NC2C1C(=O)N(CC#N)C(=O)N2C
• InChI: InChI=1S/C23H22F2N10O3S/c1-11(35-10-29-17-16(35)20(37)34(4-3-26)22(38)32(17)2)18(36)30-15-9-39-19(31-15)12-5-27-21(28-6-12)33-7-13-14(8-33)23(13,24)25/h5-6,9-11,13-14,16-17H,4,7-8H2,1-2H3,(H,30,36)/t11-,13?,14?,16?,17?/m0/s1
• InChIKey: NENCQRXCAOQSNY-AWEXMYQBSA-N
• XLogP: 1.08
• TPSA: 151.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide (CID 139269350) is (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide.

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

The canonical SMILES for (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide is C[C@@H](C(=O)Nc1csc(-c2cnc(N3CC4C(C3)C4(F)F)nc2)n1)N1C=NC2C1C(=O)N(CC#N)C(=O)N2C.

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

The InChIKey is NENCQRXCAOQSNY-AWEXMYQBSA-N. The full InChI is InChI=1S/C23H22F2N10O3S/c1-11(35-10-29-17-16(35)20(37)34(4-3-26)22(38)32(17)2)18(36)30-15-9-39-19(31-15)12-5-27-21(28-6-12)33-7-13-14(8-33)23(13,24)25/h5-6,9-11,13-14,16-17H,4,7-8H2,1-2H3,(H,30,36)/t11-,13?,14?,16?,17?/m0/s1.

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

(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide has a molecular weight of 556.56 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 139269350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).