(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide

C22H20F2N8O3S — CID 130467843

About (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide

(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide (PubChem CID 130467843) has the molecular formula C22H20F2N8O3S and a molecular weight of 514.52 g/mol. Its IUPAC name is (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide
• PubChem CID: 130467843
• Molecular Formula: C22H20F2N8O3S
• Molecular Weight: 514.52 g/mol
• Exact Mass: 514.13
• IUPAC Name: (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide
• SMILES: C[C@@H](C(=O)Nc1csc(-c2ccc(N3CC4C(C3)C4(F)F)nc2)n1)n1cnc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C22H20F2N8O3S/c1-10(32-9-26-17-16(32)19(34)29-21(35)30(17)2)18(33)27-14-8-36-20(28-14)11-3-4-15(25-5-11)31-6-12-13(7-31)22(12,23)24/h3-5,8-10,12-13H,6-7H2,1-2H3,(H,27,33)(H,29,34,35)/t10-,12?,13?/m0/s1
• InChIKey: QKZUUJWMENNLTC-PKSQDBQZSA-N
• XLogP: 1.84
• TPSA: 130.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide (CID 130467843) is (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide.

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

The canonical SMILES for (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide is C[C@@H](C(=O)Nc1csc(-c2ccc(N3CC4C(C3)C4(F)F)nc2)n1)n1cnc2c1c(=O)[nH]c(=O)n2C.

What is the InChIKey of (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide?

The InChIKey is QKZUUJWMENNLTC-PKSQDBQZSA-N. The full InChI is InChI=1S/C22H20F2N8O3S/c1-10(32-9-26-17-16(32)19(34)29-21(35)30(17)2)18(33)27-14-8-36-20(28-14)11-3-4-15(25-5-11)31-6-12-13(7-31)22(12,23)24/h3-5,8-10,12-13H,6-7H2,1-2H3,(H,27,33)(H,29,34,35)/t10-,12?,13?/m0/s1.

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

(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide has a molecular weight of 514.52 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide is sourced from PubChem (CID 130467843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).