N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide

C28H34FN7O3 — CID 87210160

About N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide

N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide (PubChem CID 87210160) has the molecular formula C28H34FN7O3 and a molecular weight of 535.62 g/mol. Its IUPAC name is N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide
• PubChem CID: 87210160
• Molecular Formula: C28H34FN7O3
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.27
• IUPAC Name: N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide
• SMILES: Cc1nc(NCc2ccccn2)c(F)c(NNC(=O)[C@@H](CC2CCCC2)CN(C=O)OCc2ccccc2)n1
• InChI: InChI=1S/C28H34FN7O3/c1-20-32-26(31-16-24-13-7-8-14-30-24)25(29)27(33-20)34-35-28(38)23(15-21-9-5-6-10-21)17-36(19-37)39-18-22-11-3-2-4-12-22/h2-4,7-8,11-14,19,21,23H,5-6,9-10,15-18H2,1H3,(H,35,38)(H2,31,32,33,34)/t23-/m0/s1
• InChIKey: FVOSSOLGIKRPPP-QHCPKHFHSA-N
• XLogP: 4.16
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide?

The IUPAC name of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide (CID 87210160) is N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide.

What is the SMILES notation for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide?

The canonical SMILES for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide is Cc1nc(NCc2ccccn2)c(F)c(NNC(=O)[C@@H](CC2CCCC2)CN(C=O)OCc2ccccc2)n1.

What is the InChIKey of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide?

The InChIKey is FVOSSOLGIKRPPP-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34FN7O3/c1-20-32-26(31-16-24-13-7-8-14-30-24)25(29)27(33-20)34-35-28(38)23(15-21-9-5-6-10-21)17-36(19-37)39-18-22-11-3-2-4-12-22/h2-4,7-8,11-14,19,21,23H,5-6,9-10,15-18H2,1H3,(H,35,38)(H2,31,32,33,34)/t23-/m0/s1.

What are the key properties of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide?

N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide has a molecular weight of 535.62 g/mol, XLogP of 4.16, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide is sourced from PubChem (CID 87210160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).