(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide

C24H25FN10O3 — CID 126609354

About (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide

(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide (PubChem CID 126609354) has the molecular formula C24H25FN10O3 and a molecular weight of 520.53 g/mol. Its IUPAC name is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide
• PubChem CID: 126609354
• Molecular Formula: C24H25FN10O3
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.21
• IUPAC Name: (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-(6-fluoro-6-methyl-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(C)F)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C24H25FN10O3/c1-12(35-11-29-19-17(35)21(37)33(4)23(38)32(19)3)20(36)31-16-5-6-26-18(30-16)13-7-27-22(28-8-13)34-9-14-15(10-34)24(14,2)25/h5-8,11-12,14-15H,9-10H2,1-4H3,(H,26,30,31,36)/t12-,14?,15?,24?/m0/s1
• InChIKey: OVQNHCRZFAIPIX-MQKOWVSOSA-N
• XLogP: 0.67
• TPSA: 145.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide?

The IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide (CID 126609354) is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide.

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

The canonical SMILES for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-(6-fluoro-6-methyl-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(C)F)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C.

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

The InChIKey is OVQNHCRZFAIPIX-MQKOWVSOSA-N. The full InChI is InChI=1S/C24H25FN10O3/c1-12(35-11-29-19-17(35)21(37)33(4)23(38)32(19)3)20(36)31-16-5-6-26-18(30-16)13-7-27-22(28-8-13)34-9-14-15(10-34)24(14,2)25/h5-8,11-12,14-15H,9-10H2,1-4H3,(H,26,30,31,36)/t12-,14?,15?,24?/m0/s1.

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

(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide has a molecular weight of 520.53 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide is sourced from PubChem (CID 126609354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).