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

C24H25N11O3 — CID 139269441

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

(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide (PubChem CID 139269441) has the molecular formula C24H25N11O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
• PubChem CID: 139269441
• Molecular Formula: C24H25N11O3
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.21
• IUPAC Name: (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
• SMILES: C[C@@H](C(=O)Nc1ccnc(-c2cnc(N3CC4CC4C3)nc2)n1)N1C=NC2C1C(=O)N(CC#N)C(=O)N2C
• InChI: InChI=1S/C24H25N11O3/c1-13(35-12-29-20-18(35)22(37)34(6-4-25)24(38)32(20)2)21(36)31-17-3-5-26-19(30-17)16-8-27-23(28-9-16)33-10-14-7-15(14)11-33/h3,5,8-9,12-15,18,20H,6-7,10-11H2,1-2H3,(H,26,30,31,36)/t13-,14?,15?,18?,20?/m0/s1
• InChIKey: YUUCYVSHXSRKFS-DEYMCTTISA-N
• XLogP: 0.17
• TPSA: 163.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	0.17
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)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?

The IUPAC name of (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide (CID 139269441) is (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide.

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

The canonical SMILES for (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide is C[C@@H](C(=O)Nc1ccnc(-c2cnc(N3CC4CC4C3)nc2)n1)N1C=NC2C1C(=O)N(CC#N)C(=O)N2C.

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

The InChIKey is YUUCYVSHXSRKFS-DEYMCTTISA-N. The full InChI is InChI=1S/C24H25N11O3/c1-13(35-12-29-20-18(35)22(37)34(6-4-25)24(38)32(20)2)21(36)31-17-3-5-26-19(30-17)16-8-27-23(28-9-16)33-10-14-7-15(14)11-33/h3,5,8-9,12-15,18,20H,6-7,10-11H2,1-2H3,(H,26,30,31,36)/t13-,14?,15?,18?,20?/m0/s1.

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

(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide has a molecular weight of 515.54 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 139269441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).