3-amino-5-[3-[methyl-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propyl]-1H-pyrazole-4-carbonitrile

C25H22N8S — CID 26436401

IUPAC3-amino-5-[3-[methyl-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propyl]-1H-pyrazole-4-carbonitrile
SMILESCN(CCCc1[nH]nc(N)c1C#N)c1nc(-c2ccccn2)nc2sc(-c3ccccc3)cc12
InChIInChI=1S/C25H22N8S/c1-33(13-7-11-19-18(15-26)22(27)32-31-19)24-17-14-21(16-8-3-2-4-9-16)34-25(17)30-23(29-24)20-10-5-6-12-28-20/h2-6,8-10,12,14H,7,11,13H2,1H3,(H3,27,31,32)
InChIKeyAPMIYACYJSHZRO-UHFFFAOYSA-N
MW466.57 g/mol
LogP4.67
Rot. Bonds7

About 3-amino-5-[3-[methyl-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propyl]-1H-pyrazole-4-carbonitrile

3-amino-5-[3-[methyl-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propyl]-1H-pyrazole-4-carbonitrile (PubChem CID 26436401) has the molecular formula C25H22N8S and a molecular weight of 466.57 g/mol. Its IUPAC name is 3-amino-5-[3-[methyl-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[3-[methyl-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propyl]-1H-pyrazole-4-carbonitrile
PubChem CID26436401
Molecular FormulaC25H22N8S
Molecular Weight466.57 g/mol
Exact Mass466.17
IUPAC Name3-amino-5-[3-[methyl-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propyl]-1H-pyrazole-4-carbonitrile
SMILESCN(CCCc1[nH]nc(N)c1C#N)c1nc(-c2ccccn2)nc2sc(-c3ccccc3)cc12
InChIInChI=1S/C25H22N8S/c1-33(13-7-11-19-18(15-26)22(27)32-31-19)24-17-14-21(16-8-3-2-4-9-16)34-25(17)30-23(29-24)20-10-5-6-12-28-20/h2-6,8-10,12,14H,7,11,13H2,1H3,(H3,27,31,32)
InChIKeyAPMIYACYJSHZRO-UHFFFAOYSA-N
XLogP4.67
TPSA120.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-((1H-pyrazol-4-yl)methyl)-4-methyl-5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile
CID 91667931
4-[4-[(3-Methyl-2-thienyl)-phenyl-methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011486
Alk-5-IN-1
CID 24880914
N2-(4-(benzo[d]thiazol-2-yl)phenyl)-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 44564787
N2-(3-(benzo[d]thiazol-2-yl)phenyl)-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 44565013
2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[2,3-b]pyridine
CID 54759346
3-((5-((1,2,4)Triazolo(1,5-a)pyridin-6-yl)-4-(6-methylpyridin-2-yl)thiazol-2-ylamino)methyl)benzonitrile
CID 70682755
1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 90453274
4-methyl-1-(1H-pyrazol-5-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 117636540
N,N-dimethyl-1-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
CID 136214328
5-[[4-(4,5,6,8,10-Pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]thiophene-2-carbonitrile
CID 136980264
N-[[5-[3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 137055196

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-[methyl-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[3-[methyl-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propyl]-1H-pyrazole-4-carbonitrile (CID 26436401) is 3-amino-5-[3-[methyl-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[3-[methyl-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[3-[methyl-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propyl]-1H-pyrazole-4-carbonitrile is CN(CCCc1[nH]nc(N)c1C#N)c1nc(-c2ccccn2)nc2sc(-c3ccccc3)cc12.
What is the InChIKey of 3-amino-5-[3-[methyl-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is APMIYACYJSHZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8S/c1-33(13-7-11-19-18(15-26)22(27)32-31-19)24-17-14-21(16-8-3-2-4-9-16)34-25(17)30-23(29-24)20-10-5-6-12-28-20/h2-6,8-10,12,14H,7,11,13H2,1H3,(H3,27,31,32).
What are the key properties of 3-amino-5-[3-[methyl-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propyl]-1H-pyrazole-4-carbonitrile?
3-amino-5-[3-[methyl-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 466.57 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-[methyl-(6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 26436401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).