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

C21H34FN7O3S — CID 58000684

IUPACN-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCSc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN(C)[C@@H](C)C2)n1
InChIInChI=1S/C21H34FN7O3S/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+/m0/s1
InChIKeyFKAOVDNFBBMRPX-GOEBONIOSA-N
MW483.61 g/mol
LogP1.97
Rot. Bonds10

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

N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (PubChem CID 58000684) has the molecular formula C21H34FN7O3S and a molecular weight of 483.61 g/mol. Its IUPAC name is N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
PubChem CID58000684
Molecular FormulaC21H34FN7O3S
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC NameN-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
SMILESCSc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN(C)[C@@H](C)C2)n1
InChIInChI=1S/C21H34FN7O3S/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+/m0/s1
InChIKeyFKAOVDNFBBMRPX-GOEBONIOSA-N
XLogP1.97
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 51.97
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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Related Compounds

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
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 58000530
N-[(2S)-2-(cyclopentylmethyl)-3-[2-[6-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 87209899
N-[2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 143803878
(2S)-1-[6-[2-[(2R)-4-cyclopentyl-2-[[formyl(hydroxy)amino]methyl]butanoyl]hydrazinyl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 163928887
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S,3S)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 87453748
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S,3S)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 58000531
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
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-(4-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl)pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 87210436
N-[(2S)-3-[2-[6-(azetidin-1-yl)-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 87209974
N-[(2S)-2-(cyclopentylmethyl)-3-[2-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 87209913
[(2R)-3-[2-[2-chloro-6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
CID 87210275

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide (CID 58000684) is N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is CSc1nc(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-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is FKAOVDNFBBMRPX-GOEBONIOSA-N. The full InChI is InChI=1S/C21H34FN7O3S/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+/m0/s1.
What are the key properties of N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 483.61 g/mol, XLogP of 1.97, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3S)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 58000684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).