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

C27H28FN9O4 — CID 158564679

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

(2S)-N-[6-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide (PubChem CID 158564679) has the molecular formula C27H28FN9O4 and a molecular weight of 561.58 g/mol. Its IUPAC name is (2S)-N-[6-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[6-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide
• PubChem CID: 158564679
• Molecular Formula: C27H28FN9O4
• Molecular Weight: 561.58 g/mol
• Exact Mass: 561.22
• IUPAC Name: (2S)-N-[6-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide
• SMILES: CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5C(C4)C5(C)F)nc3)n2)n(C)c1=O
• InChI: InChI=1S/C27H28FN9O4/c1-14(38)10-36-24(40)21-22(34(4)26(36)41)31-13-37(21)15(2)23(39)33-20-7-5-6-19(32-20)16-8-29-25(30-9-16)35-11-17-18(12-35)27(17,3)28/h5-9,13,15,17-18H,10-12H2,1-4H3,(H,32,33,39)/t15-,17?,18?,27?/m0/s1
• InChIKey: RLVOBAAYXULTMN-GLSUOUGBSA-N
• XLogP: 1.33
• TPSA: 149.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.58
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[6-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide (CID 158564679) is (2S)-N-[6-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide.

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

The canonical SMILES for (2S)-N-[6-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide is CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5C(C4)C5(C)F)nc3)n2)n(C)c1=O.

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

The InChIKey is RLVOBAAYXULTMN-GLSUOUGBSA-N. The full InChI is InChI=1S/C27H28FN9O4/c1-14(38)10-36-24(40)21-22(34(4)26(36)41)31-13-37(21)15(2)23(39)33-20-7-5-6-19(32-20)16-8-29-25(30-9-16)35-11-17-18(12-35)27(17,3)28/h5-9,13,15,17-18H,10-12H2,1-4H3,(H,32,33,39)/t15-,17?,18?,27?/m0/s1.

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

(2S)-N-[6-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide has a molecular weight of 561.58 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[6-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide is sourced from PubChem (CID 158564679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).