N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide

C27H41ClFN7O4 — CID 87210040

About N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide

N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide (PubChem CID 87210040) has the molecular formula C27H41ClFN7O4 and a molecular weight of 582.12 g/mol. Its IUPAC name is N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide
• PubChem CID: 87210040
• Molecular Formula: C27H41ClFN7O4
• Molecular Weight: 582.12 g/mol
• Exact Mass: 581.29
• IUPAC Name: N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide
• SMILES: CC1(N2CCCC2)CN(c2nc(Cl)nc(NNC(=O)[C@@H](CC3CCCC3)CN(C=O)OC3CCCCO3)c2F)C1
• InChI: InChI=1S/C27H41ClFN7O4/c1-27(35-11-5-6-12-35)16-34(17-27)24-22(29)23(30-26(28)31-24)32-33-25(38)20(14-19-8-2-3-9-19)15-36(18-37)40-21-10-4-7-13-39-21/h18-21H,2-17H2,1H3,(H,33,38)(H,30,31,32)/t20-,21?/m0/s1
• InChIKey: YHNFWGVMRLDZAH-BGERDNNASA-N
• XLogP: 3.50
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.12
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide?

The IUPAC name of N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide (CID 87210040) is N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide.

What is the SMILES notation for N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide?

The canonical SMILES for N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide is CC1(N2CCCC2)CN(c2nc(Cl)nc(NNC(=O)[C@@H](CC3CCCC3)CN(C=O)OC3CCCCO3)c2F)C1.

What is the InChIKey of N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide?

The InChIKey is YHNFWGVMRLDZAH-BGERDNNASA-N. The full InChI is InChI=1S/C27H41ClFN7O4/c1-27(35-11-5-6-12-35)16-34(17-27)24-22(29)23(30-26(28)31-24)32-33-25(38)20(14-19-8-2-3-9-19)15-36(18-37)40-21-10-4-7-13-39-21/h18-21H,2-17H2,1H3,(H,33,38)(H,30,31,32)/t20-,21?/m0/s1.

What are the key properties of N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide?

N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide has a molecular weight of 582.12 g/mol, XLogP of 3.50, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[2-[2-chloro-5-fluoro-6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide is sourced from PubChem (CID 87210040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).