(2S)-N-[4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide

C24H25FN8O3S — CID 172708096

About (2S)-N-[4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide

(2S)-N-[4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (PubChem CID 172708096) has the molecular formula C24H25FN8O3S and a molecular weight of 524.58 g/mol. Its IUPAC name is (2S)-N-[4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
• PubChem CID: 172708096
• Molecular Formula: C24H25FN8O3S
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.18
• IUPAC Name: (2S)-N-[4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
• SMILES: C[C@@H](C(=O)Nc1nc(-c2ccc(N3CC4CC3CN4)c(F)c2)cs1)n1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C24H25FN8O3S/c1-12(33-11-27-20-19(33)22(35)31(3)24(36)30(20)2)21(34)29-23-28-17(10-37-23)13-4-5-18(16(25)6-13)32-9-14-7-15(32)8-26-14/h4-6,10-12,14-15,26H,7-9H2,1-3H3,(H,28,29,34)/t12-,14?,15?/m0/s1
• InChIKey: DWHVQMIUDSEZAE-GRTSSRMGSA-N
• XLogP: 1.45
• TPSA: 119.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?

The IUPAC name of (2S)-N-[4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide (CID 172708096) is (2S)-N-[4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide.

What is the SMILES notation for (2S)-N-[4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?

The canonical SMILES for (2S)-N-[4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide is C[C@@H](C(=O)Nc1nc(-c2ccc(N3CC4CC3CN4)c(F)c2)cs1)n1cnc2c1c(=O)n(C)c(=O)n2C.

What is the InChIKey of (2S)-N-[4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?

The InChIKey is DWHVQMIUDSEZAE-GRTSSRMGSA-N. The full InChI is InChI=1S/C24H25FN8O3S/c1-12(33-11-27-20-19(33)22(35)31(3)24(36)30(20)2)21(34)29-23-28-17(10-37-23)13-4-5-18(16(25)6-13)32-9-14-7-15(32)8-26-14/h4-6,10-12,14-15,26H,7-9H2,1-3H3,(H,28,29,34)/t12-,14?,15?/m0/s1.

What are the key properties of (2S)-N-[4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide?

(2S)-N-[4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide has a molecular weight of 524.58 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-fluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide is sourced from PubChem (CID 172708096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).