benzyl N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamate

C27H37FN6O4 — CID 66936706

About benzyl N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamate

benzyl N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamate (PubChem CID 66936706) has the molecular formula C27H37FN6O4 and a molecular weight of 528.63 g/mol. Its IUPAC name is benzyl N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamate
• PubChem CID: 66936706
• Molecular Formula: C27H37FN6O4
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.29
• IUPAC Name: benzyl N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamate
• SMILES: Cc1nc(NNC(=O)[C@@H](CNC(=O)OCc2ccccc2)CC2CCCC2)c(F)c(N2CCOC[C@@H]2C)n1
• InChI: InChI=1S/C27H37FN6O4/c1-18-16-37-13-12-34(18)25-23(28)24(30-19(2)31-25)32-33-26(35)22(14-20-8-6-7-9-20)15-29-27(36)38-17-21-10-4-3-5-11-21/h3-5,10-11,18,20,22H,6-9,12-17H2,1-2H3,(H,29,36)(H,33,35)(H,30,31,32)/t18-,22+/m0/s1
• InChIKey: DYHGMGGRZHEMIH-PGRDOPGGSA-N
• XLogP: 3.72
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamate?

The IUPAC name of benzyl N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamate (CID 66936706) is benzyl N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamate.

What is the SMILES notation for benzyl N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamate?

The canonical SMILES for benzyl N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamate is Cc1nc(NNC(=O)[C@@H](CNC(=O)OCc2ccccc2)CC2CCCC2)c(F)c(N2CCOC[C@@H]2C)n1.

What is the InChIKey of benzyl N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamate?

The InChIKey is DYHGMGGRZHEMIH-PGRDOPGGSA-N. The full InChI is InChI=1S/C27H37FN6O4/c1-18-16-37-13-12-34(18)25-23(28)24(30-19(2)31-25)32-33-26(35)22(14-20-8-6-7-9-20)15-29-27(36)38-17-21-10-4-3-5-11-21/h3-5,10-11,18,20,22H,6-9,12-17H2,1-2H3,(H,29,36)(H,33,35)(H,30,31,32)/t18-,22+/m0/s1.

What are the key properties of benzyl N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamate?

benzyl N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamate has a molecular weight of 528.63 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamate is sourced from PubChem (CID 66936706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).