N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide

C28H40FN7O3 — CID 86636953

IUPACN-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide
SMILESCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(C=O)OCc2ccccc2)c(F)c(N2CCN(C)C[C@H]2C)n1
InChIInChI=1S/C28H40FN7O3/c1-20-16-34(3)13-14-36(20)27-25(29)26(30-21(2)31-27)32-33-28(38)24(15-22-9-7-8-10-22)17-35(19-37)39-18-23-11-5-4-6-12-23/h4-6,11-12,19-20,22,24H,7-10,13-18H2,1-3H3,(H,33,38)(H,30,31,32)/t20-,24-/m1/s1
InChIKeyRJSXTULUDQEBQN-HYBUGGRVSA-N
MW541.67 g/mol
LogP3.29
Rot. Bonds12

About N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide

N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide (PubChem CID 86636953) has the molecular formula C28H40FN7O3 and a molecular weight of 541.67 g/mol. Its IUPAC name is N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide.

Molecular Properties

Compound NameN-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide
PubChem CID86636953
Molecular FormulaC28H40FN7O3
Molecular Weight541.67 g/mol
Exact Mass541.32
IUPAC NameN-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide
SMILESCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(C=O)OCc2ccccc2)c(F)c(N2CCN(C)C[C@H]2C)n1
InChIInChI=1S/C28H40FN7O3/c1-20-16-34(3)13-14-36(20)27-25(29)26(30-21(2)31-27)32-33-28(38)24(15-22-9-7-8-10-22)17-35(19-37)39-18-23-11-5-4-6-12-23/h4-6,11-12,19-20,22,24H,7-10,13-18H2,1-3H3,(H,33,38)(H,30,31,32)/t20-,24-/m1/s1
InChIKeyRJSXTULUDQEBQN-HYBUGGRVSA-N
XLogP3.29
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide?
The IUPAC name of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide (CID 86636953) is N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide.
What is the SMILES notation for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide?
The canonical SMILES for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide is Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(C=O)OCc2ccccc2)c(F)c(N2CCN(C)C[C@H]2C)n1.
What is the InChIKey of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide?
The InChIKey is RJSXTULUDQEBQN-HYBUGGRVSA-N. The full InChI is InChI=1S/C28H40FN7O3/c1-20-16-34(3)13-14-36(20)27-25(29)26(30-21(2)31-27)32-33-28(38)24(15-22-9-7-8-10-22)17-35(19-37)39-18-23-11-5-4-6-12-23/h4-6,11-12,19-20,22,24H,7-10,13-18H2,1-3H3,(H,33,38)(H,30,31,32)/t20-,24-/m1/s1.
What are the key properties of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide?
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide has a molecular weight of 541.67 g/mol, XLogP of 3.29, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide is sourced from PubChem (CID 86636953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).