N-[4-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidin-2-amine

C22H23N11S — CID 118040536

IUPACN-[4-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidin-2-amine
SMILESc1cnc(Nc2nncn2SCC2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)nc1
InChIInChI=1S/C22H23N11S/c1-7-24-21(25-8-1)30-22-31-28-14-33(22)34-12-15-2-4-17(5-3-15)32-11-16(10-29-32)19-18-6-9-23-20(18)27-13-26-19/h1,6-11,13-15,17H,2-5,12H2,(H,23,26,27)(H,24,25,30,31)
InChIKeyKSTZSTWFWHPLIO-UHFFFAOYSA-N
MW473.57 g/mol
LogP3.87
Rot. Bonds7

About N-[4-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidin-2-amine

N-[4-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidin-2-amine (PubChem CID 118040536) has the molecular formula C22H23N11S and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[4-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidin-2-amine
PubChem CID118040536
Molecular FormulaC22H23N11S
Molecular Weight473.57 g/mol
Exact Mass473.19
IUPAC NameN-[4-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidin-2-amine
SMILESc1cnc(Nc2nncn2SCC2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)nc1
InChIInChI=1S/C22H23N11S/c1-7-24-21(25-8-1)30-22-31-28-14-33(22)34-12-15-2-4-17(5-3-15)32-11-16(10-29-32)19-18-6-9-23-20(18)27-13-26-19/h1,6-11,13-15,17H,2-5,12H2,(H,23,26,27)(H,24,25,30,31)
InChIKeyKSTZSTWFWHPLIO-UHFFFAOYSA-N
XLogP3.87
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidin-2-amine with MolForge

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Related Compounds

N-[3-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine
CID 57477965
3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile
CID 57477969
4-[1-[1-(benzenesulfonyl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 155534619
N-[3-[[4-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine
CID 126660908
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclopentane-1,2-diol
CID 174966126
2-(4-methylpiperazin-1-yl)-1-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 155531535
4-[1-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 71205900
2-[1-(4-methylcyclohexyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 145187220
4-[1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57477614
[3-(fluoromethyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methanamine
CID 70970472
4-[1-[(1R)-2-fluoro-1-pyrrolidin-1-ylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 123660047
[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 89370781

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[4-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidin-2-amine (CID 118040536) is N-[4-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[4-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidin-2-amine is c1cnc(Nc2nncn2SCC2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)nc1.
What is the InChIKey of N-[4-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidin-2-amine?
The InChIKey is KSTZSTWFWHPLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N11S/c1-7-24-21(25-8-1)30-22-31-28-14-33(22)34-12-15-2-4-17(5-3-15)32-11-16(10-29-32)19-18-6-9-23-20(18)27-13-26-19/h1,6-11,13-15,17H,2-5,12H2,(H,23,26,27)(H,24,25,30,31).
What are the key properties of N-[4-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidin-2-amine?
N-[4-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidin-2-amine has a molecular weight of 473.57 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 118040536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).