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

C23H22F2N10O3 — CID 118476084

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

N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (PubChem CID 118476084) has the molecular formula C23H22F2N10O3 and a molecular weight of 524.49 g/mol. Its IUPAC name is N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
• PubChem CID: 118476084
• Molecular Formula: C23H22F2N10O3
• Molecular Weight: 524.49 g/mol
• Exact Mass: 524.18
• IUPAC Name: N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
• SMILES: CC(C(=O)Nc1ccnc(-c2cnc(N3CC4C(C3)C4(F)F)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C23H22F2N10O3/c1-11(35-10-29-18-16(35)20(37)33(3)22(38)32(18)2)19(36)31-15-4-5-26-17(30-15)12-6-27-21(28-7-12)34-8-13-14(9-34)23(13,24)25/h4-7,10-11,13-14H,8-9H2,1-3H3,(H,26,30,31,36)
• InChIKey: ZDGYMDUEQLGMFS-UHFFFAOYSA-N
• XLogP: 0.58
• 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	524.49
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (CID 118476084) is N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide.

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

The canonical SMILES for N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide is CC(C(=O)Nc1ccnc(-c2cnc(N3CC4C(C3)C4(F)F)nc2)n1)n1cnc2c1c(=O)n(C)c(=O)n2C.

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

The InChIKey is ZDGYMDUEQLGMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N10O3/c1-11(35-10-29-18-16(35)20(37)33(3)22(38)32(18)2)19(36)31-15-4-5-26-17(30-15)12-6-27-21(28-7-12)34-8-13-14(9-34)23(13,24)25/h4-7,10-11,13-14H,8-9H2,1-3H3,(H,26,30,31,36).

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

N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide has a molecular weight of 524.49 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide is sourced from PubChem (CID 118476084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).