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

C25H28N10O4 — CID 139269432

About (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-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-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide (PubChem CID 139269432) has the molecular formula C25H28N10O4 and a molecular weight of 532.57 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-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-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-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide
• PubChem CID: 139269432
• Molecular Formula: C25H28N10O4
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.23
• IUPAC Name: (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide
• SMILES: CC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CC5CC5C4)nc3)n2)N(C)C1=O
• InChI: InChI=1S/C25H28N10O4/c1-13(36)9-34-23(38)19-21(32(3)25(34)39)29-12-35(19)14(2)22(37)31-18-4-5-26-20(30-18)17-7-27-24(28-8-17)33-10-15-6-16(15)11-33/h4-5,7-8,12,14-16,19,21H,6,9-11H2,1-3H3,(H,26,30,31,37)/t14-,15?,16?,19?,21?/m0/s1
• InChIKey: MULQHTILMBOKGD-MAXAONKTSA-N
• XLogP: 0.24
• TPSA: 157.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-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-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide (CID 139269432) is (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-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-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-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-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide is CC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CC5CC5C4)nc3)n2)N(C)C1=O.

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

The InChIKey is MULQHTILMBOKGD-MAXAONKTSA-N. The full InChI is InChI=1S/C25H28N10O4/c1-13(36)9-34-23(38)19-21(32(3)25(34)39)29-12-35(19)14(2)22(37)31-18-4-5-26-20(30-18)17-7-27-24(28-8-17)33-10-15-6-16(15)11-33/h4-5,7-8,12,14-16,19,21H,6,9-11H2,1-3H3,(H,26,30,31,37)/t14-,15?,16?,19?,21?/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-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-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-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide has a molecular weight of 532.57 g/mol, XLogP of 0.24, 7 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-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 139269432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).