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

C21H34FN7O3 — CID 58000525

IUPACN-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN(C)C[C@@H]2C)n1
InChIInChI=1S/C21H34FN7O3/c1-14-11-27(3)8-9-29(14)20-18(22)19(23-15(2)24-20)25-26-21(31)17(12-28(32)13-30)10-16-6-4-5-7-16/h13-14,16-17,32H,4-12H2,1-3H3,(H,26,31)(H,23,24,25)/t14-,17+/m0/s1
InChIKeyAOAQWMYSCYHUDC-WMLDXEAASA-N
MW451.55 g/mol
LogP1.55
Rot. Bonds9

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

N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (PubChem CID 58000525) has the molecular formula C21H34FN7O3 and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
PubChem CID58000525
Molecular FormulaC21H34FN7O3
Molecular Weight451.55 g/mol
Exact Mass451.27
IUPAC NameN-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN(C)C[C@@H]2C)n1
InChIInChI=1S/C21H34FN7O3/c1-14-11-27(3)8-9-29(14)20-18(22)19(23-15(2)24-20)25-26-21(31)17(12-28(32)13-30)10-16-6-4-5-7-16/h13-14,16-17,32H,4-12H2,1-3H3,(H,26,31)(H,23,24,25)/t14-,17+/m0/s1
InChIKeyAOAQWMYSCYHUDC-WMLDXEAASA-N
XLogP1.55
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 51.55
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-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (CID 58000525) is N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN(C)C[C@@H]2C)n1.
What is the InChIKey of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is AOAQWMYSCYHUDC-WMLDXEAASA-N. The full InChI is InChI=1S/C21H34FN7O3/c1-14-11-27(3)8-9-29(14)20-18(22)19(23-15(2)24-20)25-26-21(31)17(12-28(32)13-30)10-16-6-4-5-7-16/h13-14,16-17,32H,4-12H2,1-3H3,(H,26,31)(H,23,24,25)/t14-,17+/m0/s1.
What are the key properties of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 451.55 g/mol, XLogP of 1.55, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 58000525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).