2-[2-(4-aminocyclohexyl)-4-(4-isocyano-1-methylpyrazol-5-yl)phenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone

C60H58F2N12O4 — CID 159278381

About 2-[2-(4-aminocyclohexyl)-4-(4-isocyano-1-methylpyrazol-5-yl)phenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone

2-[2-(4-aminocyclohexyl)-4-(4-isocyano-1-methylpyrazol-5-yl)phenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone (PubChem CID 159278381) has the molecular formula C60H58F2N12O4 and a molecular weight of 1049.20 g/mol. Its IUPAC name is 2-[2-(4-aminocyclohexyl)-4-(4-isocyano-1-methylpyrazol-5-yl)phenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-(4-aminocyclohexyl)-4-(4-isocyano-1-methylpyrazol-5-yl)phenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone
• PubChem CID: 159278381
• Molecular Formula: C60H58F2N12O4
• Molecular Weight: 1049.20 g/mol
• Exact Mass: 1048.47
• IUPAC Name: 2-[2-(4-aminocyclohexyl)-4-(4-isocyano-1-methylpyrazol-5-yl)phenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone
• SMILES: [C-]#[N+]c1cnn(C)c1-c1ccc(CC(=O)c2ccnc(-c3c(F)cccc3OC)n2)c(C2CCC(N)CC2)c1.[C-]#[N+]c1cnn(C)c1-c1ccc(CC(=O)c2ccnc(-c3c(F)cccc3OC)n2)c(C2CCC(N)CC2)c1
• InChI: InChI=1S/2C30H29FN6O2/c2*1-33-25-17-35-37(2)29(25)20-8-7-19(22(15-20)18-9-11-21(32)12-10-18)16-26(38)24-13-14-34-30(36-24)28-23(31)5-4-6-27(28)39-3/h2*4-8,13-15,17-18,21H,9-12,16,32H2,2-3H3
• InChIKey: KYPHFVJXGARAEB-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 200.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.20
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminocyclohexyl)-4-(4-isocyano-1-methylpyrazol-5-yl)phenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone?

The IUPAC name of 2-[2-(4-aminocyclohexyl)-4-(4-isocyano-1-methylpyrazol-5-yl)phenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone (CID 159278381) is 2-[2-(4-aminocyclohexyl)-4-(4-isocyano-1-methylpyrazol-5-yl)phenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone.

What is the SMILES notation for 2-[2-(4-aminocyclohexyl)-4-(4-isocyano-1-methylpyrazol-5-yl)phenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone?

The canonical SMILES for 2-[2-(4-aminocyclohexyl)-4-(4-isocyano-1-methylpyrazol-5-yl)phenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone is [C-]#[N+]c1cnn(C)c1-c1ccc(CC(=O)c2ccnc(-c3c(F)cccc3OC)n2)c(C2CCC(N)CC2)c1.[C-]#[N+]c1cnn(C)c1-c1ccc(CC(=O)c2ccnc(-c3c(F)cccc3OC)n2)c(C2CCC(N)CC2)c1.

What is the InChIKey of 2-[2-(4-aminocyclohexyl)-4-(4-isocyano-1-methylpyrazol-5-yl)phenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone?

The InChIKey is KYPHFVJXGARAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H29FN6O2/c2*1-33-25-17-35-37(2)29(25)20-8-7-19(22(15-20)18-9-11-21(32)12-10-18)16-26(38)24-13-14-34-30(36-24)28-23(31)5-4-6-27(28)39-3/h2*4-8,13-15,17-18,21H,9-12,16,32H2,2-3H3.

What are the key properties of 2-[2-(4-aminocyclohexyl)-4-(4-isocyano-1-methylpyrazol-5-yl)phenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone?

2-[2-(4-aminocyclohexyl)-4-(4-isocyano-1-methylpyrazol-5-yl)phenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone has a molecular weight of 1049.20 g/mol, XLogP of 11.31, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-aminocyclohexyl)-4-(4-isocyano-1-methylpyrazol-5-yl)phenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone is sourced from PubChem (CID 159278381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).