4-[5-[2-(1H-indol-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine

C26H29F3N6S — CID 138497652

IUPAC4-[5-[2-(1H-indol-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine
SMILESCNc1nc(N2CC3CCN(CCc4ccc5[nH]ccc5c4)CC3C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C26H29F3N6S/c1-30-25-32-23(21-11-20(12-26(27,28)29)36-24(21)33-25)35-14-18-6-9-34(13-19(18)15-35)8-5-16-2-3-22-17(10-16)4-7-31-22/h2-4,7,10-11,18-19,31H,5-6,8-9,12-15H2,1H3,(H,30,32,33)
InChIKeyVHFNGUKHHVVVBQ-UHFFFAOYSA-N
MW514.62 g/mol
LogP5.32
Rot. Bonds6

About 4-[5-[2-(1H-indol-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine

4-[5-[2-(1H-indol-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine (PubChem CID 138497652) has the molecular formula C26H29F3N6S and a molecular weight of 514.62 g/mol. Its IUPAC name is 4-[5-[2-(1H-indol-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[2-(1H-indol-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine
PubChem CID138497652
Molecular FormulaC26H29F3N6S
Molecular Weight514.62 g/mol
Exact Mass514.21
IUPAC Name4-[5-[2-(1H-indol-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine
SMILESCNc1nc(N2CC3CCN(CCc4ccc5[nH]ccc5c4)CC3C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C26H29F3N6S/c1-30-25-32-23(21-11-20(12-26(27,28)29)36-24(21)33-25)35-14-18-6-9-34(13-19(18)15-35)8-5-16-2-3-22-17(10-16)4-7-31-22/h2-4,7,10-11,18-19,31H,5-6,8-9,12-15H2,1H3,(H,30,32,33)
InChIKeyVHFNGUKHHVVVBQ-UHFFFAOYSA-N
XLogP5.32
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-[2-(1H-indol-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(1H-indol-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-[5-[2-(1H-indol-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine (CID 138497652) is 4-[5-[2-(1H-indol-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[2-(1H-indol-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-[5-[2-(1H-indol-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine is CNc1nc(N2CC3CCN(CCc4ccc5[nH]ccc5c4)CC3C2)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of 4-[5-[2-(1H-indol-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine?
The InChIKey is VHFNGUKHHVVVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6S/c1-30-25-32-23(21-11-20(12-26(27,28)29)36-24(21)33-25)35-14-18-6-9-34(13-19(18)15-35)8-5-16-2-3-22-17(10-16)4-7-31-22/h2-4,7,10-11,18-19,31H,5-6,8-9,12-15H2,1H3,(H,30,32,33).
What are the key properties of 4-[5-[2-(1H-indol-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine?
4-[5-[2-(1H-indol-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine has a molecular weight of 514.62 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(1H-indol-5-yl)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 138497652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).