N-[(2R)-3-[2-(6-anilino-5-fluoro-2-methylpyrimidin-4-yl)hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide

C21H27FN6O3 — CID 58000715

IUPACN-[(2R)-3-[2-(6-anilino-5-fluoro-2-methylpyrimidin-4-yl)hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(Nc2ccccc2)n1
InChIInChI=1S/C21H27FN6O3/c1-14-23-19(25-17-9-3-2-4-10-17)18(22)20(24-14)26-27-21(30)16(12-28(31)13-29)11-15-7-5-6-8-15/h2-4,9-10,13,15-16,31H,5-8,11-12H2,1H3,(H,27,30)(H2,23,24,25,26)/t16-/m1/s1
InChIKeyQAHOGQCFLQFFIT-MRXNPFEDSA-N
MW430.48 g/mol
LogP3.15
Rot. Bonds10

About N-[(2R)-3-[2-(6-anilino-5-fluoro-2-methylpyrimidin-4-yl)hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide

N-[(2R)-3-[2-(6-anilino-5-fluoro-2-methylpyrimidin-4-yl)hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (PubChem CID 58000715) has the molecular formula C21H27FN6O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is N-[(2R)-3-[2-(6-anilino-5-fluoro-2-methylpyrimidin-4-yl)hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-3-[2-(6-anilino-5-fluoro-2-methylpyrimidin-4-yl)hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
PubChem CID58000715
Molecular FormulaC21H27FN6O3
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC NameN-[(2R)-3-[2-(6-anilino-5-fluoro-2-methylpyrimidin-4-yl)hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(Nc2ccccc2)n1
InChIInChI=1S/C21H27FN6O3/c1-14-23-19(25-17-9-3-2-4-10-17)18(22)20(24-14)26-27-21(30)16(12-28(31)13-29)11-15-7-5-6-8-15/h2-4,9-10,13,15-16,31H,5-8,11-12H2,1H3,(H,27,30)(H2,23,24,25,26)/t16-/m1/s1
InChIKeyQAHOGQCFLQFFIT-MRXNPFEDSA-N
XLogP3.15
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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-[(2R)-3-[2-(6-anilino-5-fluoro-2-methylpyrimidin-4-yl)hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-3-[2-(6-anilino-5-fluoro-2-methylpyrimidin-4-yl)hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (CID 58000715) is N-[(2R)-3-[2-(6-anilino-5-fluoro-2-methylpyrimidin-4-yl)hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-3-[2-(6-anilino-5-fluoro-2-methylpyrimidin-4-yl)hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-3-[2-(6-anilino-5-fluoro-2-methylpyrimidin-4-yl)hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(Nc2ccccc2)n1.
What is the InChIKey of N-[(2R)-3-[2-(6-anilino-5-fluoro-2-methylpyrimidin-4-yl)hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is QAHOGQCFLQFFIT-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27FN6O3/c1-14-23-19(25-17-9-3-2-4-10-17)18(22)20(24-14)26-27-21(30)16(12-28(31)13-29)11-15-7-5-6-8-15/h2-4,9-10,13,15-16,31H,5-8,11-12H2,1H3,(H,27,30)(H2,23,24,25,26)/t16-/m1/s1.
What are the key properties of N-[(2R)-3-[2-(6-anilino-5-fluoro-2-methylpyrimidin-4-yl)hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-3-[2-(6-anilino-5-fluoro-2-methylpyrimidin-4-yl)hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 430.48 g/mol, XLogP of 3.15, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[2-(6-anilino-5-fluoro-2-methylpyrimidin-4-yl)hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 58000715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).