N-[(3S)-1-[2-(3-cyano-4-methylanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride

C20H27ClN6O2S — CID 121332102

IUPACN-[(3S)-1-[2-(3-cyano-4-methylanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
SMILESCCCc1cc(N2CC[C@H](NS(C)(=O)=O)C2)nc(Nc2ccc(C)c(C#N)c2)n1.Cl
InChIInChI=1S/C20H26N6O2S.ClH/c1-4-5-16-11-19(26-9-8-18(13-26)25-29(3,27)28)24-20(22-16)23-17-7-6-14(2)15(10-17)12-21;/h6-7,10-11,18,25H,4-5,8-9,13H2,1-3H3,(H,22,23,24);1H/t18-;/m0./s1
InChIKeySOSBILSFDJBIHS-FERBBOLQSA-N
MW451.00 g/mol
LogP2.90
Rot. Bonds7

About N-[(3S)-1-[2-(3-cyano-4-methylanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride

N-[(3S)-1-[2-(3-cyano-4-methylanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride (PubChem CID 121332102) has the molecular formula C20H27ClN6O2S and a molecular weight of 451.00 g/mol. Its IUPAC name is N-[(3S)-1-[2-(3-cyano-4-methylanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S)-1-[2-(3-cyano-4-methylanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
PubChem CID121332102
Molecular FormulaC20H27ClN6O2S
Molecular Weight451.00 g/mol
Exact Mass450.16
IUPAC NameN-[(3S)-1-[2-(3-cyano-4-methylanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
SMILESCCCc1cc(N2CC[C@H](NS(C)(=O)=O)C2)nc(Nc2ccc(C)c(C#N)c2)n1.Cl
InChIInChI=1S/C20H26N6O2S.ClH/c1-4-5-16-11-19(26-9-8-18(13-26)25-29(3,27)28)24-20(22-16)23-17-7-6-14(2)15(10-17)12-21;/h6-7,10-11,18,25H,4-5,8-9,13H2,1-3H3,(H,22,23,24);1H/t18-;/m0./s1
InChIKeySOSBILSFDJBIHS-FERBBOLQSA-N
XLogP2.90
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.00
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride
CID 121332321
5-[[4-[3-(2,2-dimethylpropylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-methylbenzonitrile;dihydrochloride
CID 121332244
[1-[6-butyl-2-(3-cyano-4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 121332331
5-[[4-[3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-fluorobenzonitrile;dihydrochloride
CID 121292792
N-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 121332227
4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride
CID 121332158
4-methyl-1-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride
CID 121292844
4-[(3R)-3-(methylamino)piperidin-1-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine;dihydrochloride
CID 121292861
N-[4-[3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-1H-indol-6-amine;hydrochloride
CID 121332188
[(3S)-1-[2-(4-fluoroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 121332247
N-[(3S)-1-[2-(4-fluoro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 142767264
N-[(3S)-1-[2-(4-chloro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 121332116

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-(3-cyano-4-methylanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[(3S)-1-[2-(3-cyano-4-methylanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride (CID 121332102) is N-[(3S)-1-[2-(3-cyano-4-methylanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[(3S)-1-[2-(3-cyano-4-methylanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[(3S)-1-[2-(3-cyano-4-methylanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride is CCCc1cc(N2CC[C@H](NS(C)(=O)=O)C2)nc(Nc2ccc(C)c(C#N)c2)n1.Cl.
What is the InChIKey of N-[(3S)-1-[2-(3-cyano-4-methylanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride?
The InChIKey is SOSBILSFDJBIHS-FERBBOLQSA-N. The full InChI is InChI=1S/C20H26N6O2S.ClH/c1-4-5-16-11-19(26-9-8-18(13-26)25-29(3,27)28)24-20(22-16)23-17-7-6-14(2)15(10-17)12-21;/h6-7,10-11,18,25H,4-5,8-9,13H2,1-3H3,(H,22,23,24);1H/t18-;/m0./s1.
What are the key properties of N-[(3S)-1-[2-(3-cyano-4-methylanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride?
N-[(3S)-1-[2-(3-cyano-4-methylanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride has a molecular weight of 451.00 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-(3-cyano-4-methylanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 121332102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).