(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]pyrimidin-4-yl]propanamide

C24H23F2N11O3 — CID 139269359

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]pyrimidin-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]pyrimidin-4-yl]propanamide (PubChem CID 139269359) has the molecular formula C24H23F2N11O3 and a molecular weight of 551.52 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]pyrimidin-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]pyrimidin-4-yl]propanamide
• PubChem CID: 139269359
• Molecular Formula: C24H23F2N11O3
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.20
• 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]pyrimidin-4-yl]propanamide
• SMILES: C[C@@H](C(=O)Nc1ccnc(-c2cnc(N3CC4C(C3)C4(F)F)nc2)n1)N1C=NC2C1C(=O)N(CC#N)C(=O)N2C
• InChI: InChI=1S/C24H23F2N11O3/c1-12(37-11-31-19-17(37)21(39)36(6-4-27)23(40)34(19)2)20(38)33-16-3-5-28-18(32-16)13-7-29-22(30-8-13)35-9-14-15(10-35)24(14,25)26/h3,5,7-8,11-12,14-15,17,19H,6,9-10H2,1-2H3,(H,28,32,33,38)/t12-,14?,15?,17?,19?/m0/s1
• InChIKey: LTQVGQYKATYACG-RILPITNCSA-N
• XLogP: 0.42
• TPSA: 163.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	0.42
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]pyrimidin-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]pyrimidin-4-yl]propanamide (CID 139269359) 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]pyrimidin-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]pyrimidin-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]pyrimidin-4-yl]propanamide is C[C@@H](C(=O)Nc1ccnc(-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]pyrimidin-4-yl]propanamide?

The InChIKey is LTQVGQYKATYACG-RILPITNCSA-N. The full InChI is InChI=1S/C24H23F2N11O3/c1-12(37-11-31-19-17(37)21(39)36(6-4-27)23(40)34(19)2)20(38)33-16-3-5-28-18(32-16)13-7-29-22(30-8-13)35-9-14-15(10-35)24(14,25)26/h3,5,7-8,11-12,14-15,17,19H,6,9-10H2,1-2H3,(H,28,32,33,38)/t12-,14?,15?,17?,19?/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]pyrimidin-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]pyrimidin-4-yl]propanamide has a molecular weight of 551.52 g/mol, XLogP of 0.42, 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]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 139269359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).