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

C22H36FN7O3S — CID 87209899

IUPACN-[(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
SMILESCSc1nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c(F)c(N2C[C@@H](C)[C@H](N(C)C)C2)n1
InChIInChI=1S/C22H36FN7O3S/c1-14-10-29(12-17(14)28(2)3)20-18(23)19(24-22(25-20)34-4)26-27-21(32)16(11-30(33)13-31)9-15-7-5-6-8-15/h13-17,33H,5-12H2,1-4H3,(H,27,32)(H,24,25,26)/t14-,16+,17-/m1/s1
InChIKeyIXKRCJQLKUAZAY-HYVNUMGLSA-N
MW497.64 g/mol
LogP2.21
Rot. Bonds11

About 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

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 (PubChem CID 87209899) has the molecular formula C22H36FN7O3S and a molecular weight of 497.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID87209899
Molecular FormulaC22H36FN7O3S
Molecular Weight497.64 g/mol
Exact Mass497.26
IUPAC NameN-[(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
SMILESCSc1nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c(F)c(N2C[C@@H](C)[C@H](N(C)C)C2)n1
InChIInChI=1S/C22H36FN7O3S/c1-14-10-29(12-17(14)28(2)3)20-18(23)19(24-22(25-20)34-4)26-27-21(32)16(11-30(33)13-31)9-15-7-5-6-8-15/h13-17,33H,5-12H2,1-4H3,(H,27,32)(H,24,25,26)/t14-,16+,17-/m1/s1
InChIKeyIXKRCJQLKUAZAY-HYVNUMGLSA-N
XLogP2.21
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 52.21
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'}

Analyze 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 with MolForge

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Related Compounds

N-[(2R)-3-[2-[2-chloro-6-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 58000769
N-[(2R)-3-[2-[2-chloro-6-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 87210043
N-[(2S)-2-(cyclopentylmethyl)-3-[2-[2-(difluoromethyl)-6-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide
CID 87210494
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-[(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
(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
[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamic acid
CID 66936452
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
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
N-[(2S)-3-[2-[6-(azetidin-1-yl)-2-ethyl-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 87209974
N-[(2R)-3-[2-[6-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-chloro-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 87210565
N-[(2R)-3-[2-[2-chloro-6-[3-(dimethylamino)-3-ethylazetidin-1-yl]-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 58000603

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c(F)c(N2C[C@@H](C)[C@H](N(C)C)C2)n1.
What is the InChIKey of 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?
The InChIKey is IXKRCJQLKUAZAY-HYVNUMGLSA-N. The full InChI is InChI=1S/C22H36FN7O3S/c1-14-10-29(12-17(14)28(2)3)20-18(23)19(24-22(25-20)34-4)26-27-21(32)16(11-30(33)13-31)9-15-7-5-6-8-15/h13-17,33H,5-12H2,1-4H3,(H,27,32)(H,24,25,26)/t14-,16+,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 497.64 g/mol, XLogP of 2.21, 11 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-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-fluoro-2-methylsulfanylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 87209899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).