N-[(2S)-3-[2-[2-chloro-6-(cyclobutylamino)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide

C25H32ClFN6O3 — CID 87210206

IUPACN-[(2S)-3-[2-[2-chloro-6-(cyclobutylamino)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide
SMILESO=CN(C[C@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(NC2CCC2)c1F)OCc1ccccc1
InChIInChI=1S/C25H32ClFN6O3/c26-25-29-22(28-20-11-6-12-20)21(27)23(30-25)31-32-24(35)19(13-17-7-4-5-8-17)14-33(16-34)36-15-18-9-2-1-3-10-18/h1-3,9-10,16-17,19-20H,4-8,11-15H2,(H,32,35)(H2,28,29,30,31)/t19-/m0/s1
InChIKeyWARFSAFJEDSOCQ-IBGZPJMESA-N
MW519.02 g/mol
LogP4.46
Rot. Bonds13

About N-[(2S)-3-[2-[2-chloro-6-(cyclobutylamino)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide

N-[(2S)-3-[2-[2-chloro-6-(cyclobutylamino)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide (PubChem CID 87210206) has the molecular formula C25H32ClFN6O3 and a molecular weight of 519.02 g/mol. Its IUPAC name is N-[(2S)-3-[2-[2-chloro-6-(cyclobutylamino)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide.

Molecular Properties

Compound NameN-[(2S)-3-[2-[2-chloro-6-(cyclobutylamino)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide
PubChem CID87210206
Molecular FormulaC25H32ClFN6O3
Molecular Weight519.02 g/mol
Exact Mass518.22
IUPAC NameN-[(2S)-3-[2-[2-chloro-6-(cyclobutylamino)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide
SMILESO=CN(C[C@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(NC2CCC2)c1F)OCc1ccccc1
InChIInChI=1S/C25H32ClFN6O3/c26-25-29-22(28-20-11-6-12-20)21(27)23(30-25)31-32-24(35)19(13-17-7-4-5-8-17)14-33(16-34)36-15-18-9-2-1-3-10-18/h1-3,9-10,16-17,19-20H,4-8,11-15H2,(H,32,35)(H2,28,29,30,31)/t19-/m0/s1
InChIKeyWARFSAFJEDSOCQ-IBGZPJMESA-N
XLogP4.46
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.02
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[2-[2-chloro-6-(cyclobutylamino)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide?
The IUPAC name of N-[(2S)-3-[2-[2-chloro-6-(cyclobutylamino)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide (CID 87210206) is N-[(2S)-3-[2-[2-chloro-6-(cyclobutylamino)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide.
What is the SMILES notation for N-[(2S)-3-[2-[2-chloro-6-(cyclobutylamino)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide?
The canonical SMILES for N-[(2S)-3-[2-[2-chloro-6-(cyclobutylamino)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide is O=CN(C[C@H](CC1CCCC1)C(=O)NNc1nc(Cl)nc(NC2CCC2)c1F)OCc1ccccc1.
What is the InChIKey of N-[(2S)-3-[2-[2-chloro-6-(cyclobutylamino)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide?
The InChIKey is WARFSAFJEDSOCQ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32ClFN6O3/c26-25-29-22(28-20-11-6-12-20)21(27)23(30-25)31-32-24(35)19(13-17-7-4-5-8-17)14-33(16-34)36-15-18-9-2-1-3-10-18/h1-3,9-10,16-17,19-20H,4-8,11-15H2,(H,32,35)(H2,28,29,30,31)/t19-/m0/s1.
What are the key properties of N-[(2S)-3-[2-[2-chloro-6-(cyclobutylamino)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide?
N-[(2S)-3-[2-[2-chloro-6-(cyclobutylamino)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide has a molecular weight of 519.02 g/mol, XLogP of 4.46, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[2-[2-chloro-6-(cyclobutylamino)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide is sourced from PubChem (CID 87210206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).