N-[1-[[2,4-dimethyl-1-[2-(1H-pyrazol-5-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

C32H38F3N7S — CID 158531463

IUPACN-[1-[[2,4-dimethyl-1-[2-(1H-pyrazol-5-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCc1nc(NC2CCN(Cc3ccc4c(cc(C)n4CC(C)c4ccn[nH]4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C32H38F3N7S/c1-5-29-38-30(26-15-24(16-32(33,34)35)43-31(26)39-29)37-23-9-12-41(13-10-23)18-22-6-7-28-25(21(22)4)14-20(3)42(28)17-19(2)27-8-11-36-40-27/h6-8,11,14-15,19,23H,5,9-10,12-13,16-18H2,1-4H3,(H,36,40)(H,37,38,39)
InChIKeyOYRQPCOCNSUDTR-UHFFFAOYSA-N
MW609.77 g/mol
LogP7.53
Rot. Bonds9

About N-[1-[[2,4-dimethyl-1-[2-(1H-pyrazol-5-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

N-[1-[[2,4-dimethyl-1-[2-(1H-pyrazol-5-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 158531463) has the molecular formula C32H38F3N7S and a molecular weight of 609.77 g/mol. Its IUPAC name is N-[1-[[2,4-dimethyl-1-[2-(1H-pyrazol-5-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[[2,4-dimethyl-1-[2-(1H-pyrazol-5-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID158531463
Molecular FormulaC32H38F3N7S
Molecular Weight609.77 g/mol
Exact Mass609.29
IUPAC NameN-[1-[[2,4-dimethyl-1-[2-(1H-pyrazol-5-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCc1nc(NC2CCN(Cc3ccc4c(cc(C)n4CC(C)c4ccn[nH]4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C32H38F3N7S/c1-5-29-38-30(26-15-24(16-32(33,34)35)43-31(26)39-29)37-23-9-12-41(13-10-23)18-22-6-7-28-25(21(22)4)14-20(3)42(28)17-19(2)27-8-11-36-40-27/h6-8,11,14-15,19,23H,5,9-10,12-13,16-18H2,1-4H3,(H,36,40)(H,37,38,39)
InChIKeyOYRQPCOCNSUDTR-UHFFFAOYSA-N
XLogP7.53
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.77
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[[2,4-dimethyl-1-[2-(1H-pyrazol-5-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine with MolForge

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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
5-(2-aminoethyl)-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224684
5-(3-aminopropyl)-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224697
7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5-(2-(piperidin-4-yl)ethyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224698
5-(4-aminobutyl)-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224701
7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5-isopropyl-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46226038
1-(2H-triazol-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 90453186
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-5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile
CID 90455046
4-methyl-1-(2H-triazol-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 117636529
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
4-Methyl-1-(2-piperidin-4-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 117636542

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2,4-dimethyl-1-[2-(1H-pyrazol-5-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[[2,4-dimethyl-1-[2-(1H-pyrazol-5-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 158531463) is N-[1-[[2,4-dimethyl-1-[2-(1H-pyrazol-5-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[[2,4-dimethyl-1-[2-(1H-pyrazol-5-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[[2,4-dimethyl-1-[2-(1H-pyrazol-5-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is CCc1nc(NC2CCN(Cc3ccc4c(cc(C)n4CC(C)c4ccn[nH]4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of N-[1-[[2,4-dimethyl-1-[2-(1H-pyrazol-5-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is OYRQPCOCNSUDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N7S/c1-5-29-38-30(26-15-24(16-32(33,34)35)43-31(26)39-29)37-23-9-12-41(13-10-23)18-22-6-7-28-25(21(22)4)14-20(3)42(28)17-19(2)27-8-11-36-40-27/h6-8,11,14-15,19,23H,5,9-10,12-13,16-18H2,1-4H3,(H,36,40)(H,37,38,39).
What are the key properties of N-[1-[[2,4-dimethyl-1-[2-(1H-pyrazol-5-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[1-[[2,4-dimethyl-1-[2-(1H-pyrazol-5-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 609.77 g/mol, XLogP of 7.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2,4-dimethyl-1-[2-(1H-pyrazol-5-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158531463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).