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

C20H31ClFN7O3 — CID 87210092

IUPACN-[(2S)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESC[C@@H]1CN(C)CCN1c1nc(Cl)nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c1F
InChIInChI=1S/C20H31ClFN7O3/c1-13-10-27(2)7-8-29(13)18-16(22)17(23-20(21)24-18)25-26-19(31)15(11-28(32)12-30)9-14-5-3-4-6-14/h12-15,32H,3-11H2,1-2H3,(H,26,31)(H,23,24,25)/t13-,15+/m1/s1
InChIKeyYOFACQYPZYZGCZ-HIFRSBDPSA-N
MW471.97 g/mol
LogP1.90
Rot. Bonds9

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

N-[(2S)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (PubChem CID 87210092) has the molecular formula C20H31ClFN7O3 and a molecular weight of 471.97 g/mol. Its IUPAC name is N-[(2S)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2S)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
PubChem CID87210092
Molecular FormulaC20H31ClFN7O3
Molecular Weight471.97 g/mol
Exact Mass471.22
IUPAC NameN-[(2S)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
SMILESC[C@@H]1CN(C)CCN1c1nc(Cl)nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c1F
InChIInChI=1S/C20H31ClFN7O3/c1-13-10-27(2)7-8-29(13)18-16(22)17(23-20(21)24-18)25-26-19(31)15(11-28(32)12-30)9-14-5-3-4-6-14/h12-15,32H,3-11H2,1-2H3,(H,26,31)(H,23,24,25)/t13-,15+/m1/s1
InChIKeyYOFACQYPZYZGCZ-HIFRSBDPSA-N
XLogP1.90
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 51.90
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)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2S)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide (CID 87210092) is N-[(2S)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2S)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2S)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is C[C@@H]1CN(C)CCN1c1nc(Cl)nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c1F.
What is the InChIKey of N-[(2S)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is YOFACQYPZYZGCZ-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H31ClFN7O3/c1-13-10-27(2)7-8-29(13)18-16(22)17(23-20(21)24-18)25-26-19(31)15(11-28(32)12-30)9-14-5-3-4-6-14/h12-15,32H,3-11H2,1-2H3,(H,26,31)(H,23,24,25)/t13-,15+/m1/s1.
What are the key properties of N-[(2S)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide?
N-[(2S)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 471.97 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[2-[2-chloro-6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 87210092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).