5-[1-[(6-methyl-2-pyridinyl)methyl]pyrazole-3-carbonyl]-4-[[3-(sulfinamoyloxymethyl)cyclopentyl]amino]pyrimidine

C21H25N7O3S — CID 123379956

IUPAC5-[1-[(6-methyl-2-pyridinyl)methyl]pyrazole-3-carbonyl]-4-[[3-(sulfinamoyloxymethyl)cyclopentyl]amino]pyrimidine
SMILESCc1cccc(Cn2ccc(C(=O)c3cncnc3NC3CCC(COS(N)=O)C3)n2)n1
InChIInChI=1S/C21H25N7O3S/c1-14-3-2-4-17(25-14)11-28-8-7-19(27-28)20(29)18-10-23-13-24-21(18)26-16-6-5-15(9-16)12-31-32(22)30/h2-4,7-8,10,13,15-16H,5-6,9,11-12,22H2,1H3,(H,23,24,26)
InChIKeyDLBTWQKZZMMRBV-UHFFFAOYSA-N
MW455.54 g/mol
LogP1.79
Rot. Bonds9

About 5-[1-[(6-methyl-2-pyridinyl)methyl]pyrazole-3-carbonyl]-4-[[3-(sulfinamoyloxymethyl)cyclopentyl]amino]pyrimidine

5-[1-[(6-methyl-2-pyridinyl)methyl]pyrazole-3-carbonyl]-4-[[3-(sulfinamoyloxymethyl)cyclopentyl]amino]pyrimidine (PubChem CID 123379956) has the molecular formula C21H25N7O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 5-[1-[(6-methyl-2-pyridinyl)methyl]pyrazole-3-carbonyl]-4-[[3-(sulfinamoyloxymethyl)cyclopentyl]amino]pyrimidine.

Molecular Properties

Compound Name5-[1-[(6-methyl-2-pyridinyl)methyl]pyrazole-3-carbonyl]-4-[[3-(sulfinamoyloxymethyl)cyclopentyl]amino]pyrimidine
PubChem CID123379956
Molecular FormulaC21H25N7O3S
Molecular Weight455.54 g/mol
Exact Mass455.17
IUPAC Name5-[1-[(6-methyl-2-pyridinyl)methyl]pyrazole-3-carbonyl]-4-[[3-(sulfinamoyloxymethyl)cyclopentyl]amino]pyrimidine
SMILESCc1cccc(Cn2ccc(C(=O)c3cncnc3NC3CCC(COS(N)=O)C3)n2)n1
InChIInChI=1S/C21H25N7O3S/c1-14-3-2-4-17(25-14)11-28-8-7-19(27-28)20(29)18-10-23-13-24-21(18)26-16-6-5-15(9-16)12-31-32(22)30/h2-4,7-8,10,13,15-16H,5-6,9,11-12,22H2,1H3,(H,23,24,26)
InChIKeyDLBTWQKZZMMRBV-UHFFFAOYSA-N
XLogP1.79
TPSA137.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[1-[(6-methyl-2-pyridinyl)methyl]pyrazole-3-carbonyl]-4-[[3-(sulfinamoyloxymethyl)cyclopentyl]amino]pyrimidine with MolForge

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Related Compounds

[3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123309034
[(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144770222
[3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123689109
[3-[[5-[1-[(2,5-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123527015
[4-[[3-(aminomethoxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazol-3-yl]methanone
CID 123618108
[(1R,2R,3S,4R)-4-[[5-[1-[(6-bromo-2-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate
CID 151555633
[(1R,2S,4R)-4-[[5-[1-[(4-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90469618
[(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468779
[(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144769917
[(1R,2S,4R)-4-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151948773
[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[(1-methyl-2-oxo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 151014202
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150843816

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(6-methyl-2-pyridinyl)methyl]pyrazole-3-carbonyl]-4-[[3-(sulfinamoyloxymethyl)cyclopentyl]amino]pyrimidine?
The IUPAC name of 5-[1-[(6-methyl-2-pyridinyl)methyl]pyrazole-3-carbonyl]-4-[[3-(sulfinamoyloxymethyl)cyclopentyl]amino]pyrimidine (CID 123379956) is 5-[1-[(6-methyl-2-pyridinyl)methyl]pyrazole-3-carbonyl]-4-[[3-(sulfinamoyloxymethyl)cyclopentyl]amino]pyrimidine.
What is the SMILES notation for 5-[1-[(6-methyl-2-pyridinyl)methyl]pyrazole-3-carbonyl]-4-[[3-(sulfinamoyloxymethyl)cyclopentyl]amino]pyrimidine?
The canonical SMILES for 5-[1-[(6-methyl-2-pyridinyl)methyl]pyrazole-3-carbonyl]-4-[[3-(sulfinamoyloxymethyl)cyclopentyl]amino]pyrimidine is Cc1cccc(Cn2ccc(C(=O)c3cncnc3NC3CCC(COS(N)=O)C3)n2)n1.
What is the InChIKey of 5-[1-[(6-methyl-2-pyridinyl)methyl]pyrazole-3-carbonyl]-4-[[3-(sulfinamoyloxymethyl)cyclopentyl]amino]pyrimidine?
The InChIKey is DLBTWQKZZMMRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3S/c1-14-3-2-4-17(25-14)11-28-8-7-19(27-28)20(29)18-10-23-13-24-21(18)26-16-6-5-15(9-16)12-31-32(22)30/h2-4,7-8,10,13,15-16H,5-6,9,11-12,22H2,1H3,(H,23,24,26).
What are the key properties of 5-[1-[(6-methyl-2-pyridinyl)methyl]pyrazole-3-carbonyl]-4-[[3-(sulfinamoyloxymethyl)cyclopentyl]amino]pyrimidine?
5-[1-[(6-methyl-2-pyridinyl)methyl]pyrazole-3-carbonyl]-4-[[3-(sulfinamoyloxymethyl)cyclopentyl]amino]pyrimidine has a molecular weight of 455.54 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(6-methyl-2-pyridinyl)methyl]pyrazole-3-carbonyl]-4-[[3-(sulfinamoyloxymethyl)cyclopentyl]amino]pyrimidine is sourced from PubChem (CID 123379956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).