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

C21H34FN7O4 — CID 87210152

IUPACN-[(2S)-2-(cyclopentylmethyl)-3-[2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methoxypyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCOc1nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN(C)[C@H](C)C2)n1
InChIInChI=1S/C21H34FN7O4/c1-14-11-28(9-8-27(14)2)19-17(22)18(23-21(24-19)33-3)25-26-20(31)16(12-29(32)13-30)10-15-6-4-5-7-15/h13-16,32H,4-12H2,1-3H3,(H,26,31)(H,23,24,25)/t14-,16+/m1/s1
InChIKeyFLHJXMUQGONSTQ-ZBFHGGJFSA-N
MW467.55 g/mol
LogP1.25
Rot. Bonds10

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

N-[(2S)-2-(cyclopentylmethyl)-3-[2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methoxypyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (PubChem CID 87210152) has the molecular formula C21H34FN7O4 and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[(2S)-2-(cyclopentylmethyl)-3-[2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methoxypyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2S)-2-(cyclopentylmethyl)-3-[2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methoxypyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
PubChem CID87210152
Molecular FormulaC21H34FN7O4
Molecular Weight467.55 g/mol
Exact Mass467.27
IUPAC NameN-[(2S)-2-(cyclopentylmethyl)-3-[2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methoxypyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCOc1nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN(C)[C@H](C)C2)n1
InChIInChI=1S/C21H34FN7O4/c1-14-11-28(9-8-27(14)2)19-17(22)18(23-21(24-19)33-3)25-26-20(31)16(12-29(32)13-30)10-15-6-4-5-7-15/h13-16,32H,4-12H2,1-3H3,(H,26,31)(H,23,24,25)/t14-,16+/m1/s1
InChIKeyFLHJXMUQGONSTQ-ZBFHGGJFSA-N
XLogP1.25
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[6-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methoxypyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methoxypyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (CID 87210152) is N-[(2S)-2-(cyclopentylmethyl)-3-[2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methoxypyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methoxypyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methoxypyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is COc1nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN(C)[C@H](C)C2)n1.
What is the InChIKey of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methoxypyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is FLHJXMUQGONSTQ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H34FN7O4/c1-14-11-28(9-8-27(14)2)19-17(22)18(23-21(24-19)33-3)25-26-20(31)16(12-29(32)13-30)10-15-6-4-5-7-15/h13-16,32H,4-12H2,1-3H3,(H,26,31)(H,23,24,25)/t14-,16+/m1/s1.
What are the key properties of N-[(2S)-2-(cyclopentylmethyl)-3-[2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methoxypyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
N-[(2S)-2-(cyclopentylmethyl)-3-[2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methoxypyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 467.55 g/mol, XLogP of 1.25, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(cyclopentylmethyl)-3-[2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methoxypyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 87210152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).