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

C26H27F2N9O4 — CID 139269361

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

(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide (PubChem CID 139269361) has the molecular formula C26H27F2N9O4 and a molecular weight of 567.56 g/mol. Its IUPAC name is (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]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-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide
• PubChem CID: 139269361
• Molecular Formula: C26H27F2N9O4
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.22
• IUPAC Name: (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]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(-c3ccc(N4CC5C(C4)C5(F)F)nc3)n2)N(C)C1=O
• InChI: InChI=1S/C26H27F2N9O4/c1-13(38)9-36-24(40)20-22(34(3)25(36)41)31-12-37(20)14(2)23(39)33-18-6-7-29-21(32-18)15-4-5-19(30-8-15)35-10-16-17(11-35)26(16,27)28/h4-8,12,14,16-17,20,22H,9-11H2,1-3H3,(H,29,32,33,39)/t14-,16?,17?,20?,22?/m0/s1
• InChIKey: GKTISJIDFFJPHR-SJLVLJKKSA-N
• XLogP: 1.09
• TPSA: 144.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	1
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]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-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide (CID 139269361) is (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]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-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]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-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]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(-c3ccc(N4CC5C(C4)C5(F)F)nc3)n2)N(C)C1=O.

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

The InChIKey is GKTISJIDFFJPHR-SJLVLJKKSA-N. The full InChI is InChI=1S/C26H27F2N9O4/c1-13(38)9-36-24(40)20-22(34(3)25(36)41)31-12-37(20)14(2)23(39)33-18-6-7-29-21(32-18)15-4-5-19(30-8-15)35-10-16-17(11-35)26(16,27)28/h4-8,12,14,16-17,20,22H,9-11H2,1-3H3,(H,29,32,33,39)/t14-,16?,17?,20?,22?/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]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide?

(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide has a molecular weight of 567.56 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 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]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 139269361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).