N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide

C17H27FN6O4 — CID 87210193

IUPACN-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCON(C)c1nc(C)nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c1F
InChIInChI=1S/C17H27FN6O4/c1-11-19-15(14(18)16(20-11)23(2)28-3)21-22-17(26)13(9-24(27)10-25)8-12-6-4-5-7-12/h10,12-13,27H,4-9H2,1-3H3,(H,22,26)(H,19,20,21)/t13-/m0/s1
InChIKeyOPAJORMMJBWQJK-ZDUSSCGKSA-N
MW398.44 g/mol
LogP1.41
Rot. Bonds10

About N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide

N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (PubChem CID 87210193) has the molecular formula C17H27FN6O4 and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
PubChem CID87210193
Molecular FormulaC17H27FN6O4
Molecular Weight398.44 g/mol
Exact Mass398.21
IUPAC NameN-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCON(C)c1nc(C)nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c1F
InChIInChI=1S/C17H27FN6O4/c1-11-19-15(14(18)16(20-11)23(2)28-3)21-22-17(26)13(9-24(27)10-25)8-12-6-4-5-7-12/h10,12-13,27H,4-9H2,1-3H3,(H,22,26)(H,19,20,21)/t13-/m0/s1
InChIKeyOPAJORMMJBWQJK-ZDUSSCGKSA-N
XLogP1.41
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (CID 87210193) is N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is CON(C)c1nc(C)nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c1F.
What is the InChIKey of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is OPAJORMMJBWQJK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27FN6O4/c1-11-19-15(14(18)16(20-11)23(2)28-3)21-22-17(26)13(9-24(27)10-25)8-12-6-4-5-7-12/h10,12-13,27H,4-9H2,1-3H3,(H,22,26)(H,19,20,21)/t13-/m0/s1.
What are the key properties of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 398.44 g/mol, XLogP of 1.41, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-6-[methoxy(methyl)amino]-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 87210193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).