(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C27H37FN6O2 — CID 11526136

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 11526136) has the molecular formula C27H37FN6O2 and a molecular weight of 496.63 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 11526136
• Molecular Formula: C27H37FN6O2
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.30
• IUPAC Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ccnc(N(C)c2ccccc2F)n1)C1CCCCC1
• InChI: InChI=1S/C27H37FN6O2/c1-18(29-2)25(35)32-24(19-10-5-4-6-11-19)26(36)34-17-9-14-23(34)21-15-16-30-27(31-21)33(3)22-13-8-7-12-20(22)28/h7-8,12-13,15-16,18-19,23-24,29H,4-6,9-11,14,17H2,1-3H3,(H,32,35)/t18-,23+,24-/m0/s1
• InChIKey: UATPIUQEWSKBSA-GLYQVZKVSA-N
• XLogP: 3.72
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 11526136) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ccnc(N(C)c2ccccc2F)n1)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is UATPIUQEWSKBSA-GLYQVZKVSA-N. The full InChI is InChI=1S/C27H37FN6O2/c1-18(29-2)25(35)32-24(19-10-5-4-6-11-19)26(36)34-17-9-14-23(34)21-15-16-30-27(31-21)33(3)22-13-8-7-12-20(22)28/h7-8,12-13,15-16,18-19,23-24,29H,4-6,9-11,14,17H2,1-3H3,(H,32,35)/t18-,23+,24-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 496.63 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-[2-(2-fluoro-N-methylanilino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 11526136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).