(3S,4S)-1-benzyl-3-N-(2-cyclopentylethyl)-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine

C27H34F3N5S — CID 90455048

IUPAC(3S,4S)-1-benzyl-3-N-(2-cyclopentylethyl)-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine
SMILESFC(F)(F)Cc1cc2c(N[C@H]3CCN(Cc4ccccc4)C[C@@H]3NCCC3CCCC3)ncnc2s1
InChIInChI=1S/C27H34F3N5S/c28-27(29,30)15-21-14-22-25(32-18-33-26(22)36-21)34-23-11-13-35(16-20-8-2-1-3-9-20)17-24(23)31-12-10-19-6-4-5-7-19/h1-3,8-9,14,18-19,23-24,31H,4-7,10-13,15-17H2,(H,32,33,34)/t23-,24-/m0/s1
InChIKeyYAOJQAKMXZNCEQ-ZEQRLZLVSA-N
MW517.67 g/mol
LogP6.02
Rot. Bonds9

About (3S,4S)-1-benzyl-3-N-(2-cyclopentylethyl)-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine

(3S,4S)-1-benzyl-3-N-(2-cyclopentylethyl)-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine (PubChem CID 90455048) has the molecular formula C27H34F3N5S and a molecular weight of 517.67 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-3-N-(2-cyclopentylethyl)-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-3-N-(2-cyclopentylethyl)-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine
PubChem CID90455048
Molecular FormulaC27H34F3N5S
Molecular Weight517.67 g/mol
Exact Mass517.25
IUPAC Name(3S,4S)-1-benzyl-3-N-(2-cyclopentylethyl)-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine
SMILESFC(F)(F)Cc1cc2c(N[C@H]3CCN(Cc4ccccc4)C[C@@H]3NCCC3CCCC3)ncnc2s1
InChIInChI=1S/C27H34F3N5S/c28-27(29,30)15-21-14-22-25(32-18-33-26(22)36-21)34-23-11-13-35(16-20-8-2-1-3-9-20)17-24(23)31-12-10-19-6-4-5-7-19/h1-3,8-9,14,18-19,23-24,31H,4-7,10-13,15-17H2,(H,32,33,34)/t23-,24-/m0/s1
InChIKeyYAOJQAKMXZNCEQ-ZEQRLZLVSA-N
XLogP6.02
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-1-benzyl-3-N-(2-cyclopentylethyl)-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-3-N-(2-cyclopentylethyl)-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine?
The IUPAC name of (3S,4S)-1-benzyl-3-N-(2-cyclopentylethyl)-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine (CID 90455048) is (3S,4S)-1-benzyl-3-N-(2-cyclopentylethyl)-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine.
What is the SMILES notation for (3S,4S)-1-benzyl-3-N-(2-cyclopentylethyl)-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine?
The canonical SMILES for (3S,4S)-1-benzyl-3-N-(2-cyclopentylethyl)-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine is FC(F)(F)Cc1cc2c(N[C@H]3CCN(Cc4ccccc4)C[C@@H]3NCCC3CCCC3)ncnc2s1.
What is the InChIKey of (3S,4S)-1-benzyl-3-N-(2-cyclopentylethyl)-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine?
The InChIKey is YAOJQAKMXZNCEQ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H34F3N5S/c28-27(29,30)15-21-14-22-25(32-18-33-26(22)36-21)34-23-11-13-35(16-20-8-2-1-3-9-20)17-24(23)31-12-10-19-6-4-5-7-19/h1-3,8-9,14,18-19,23-24,31H,4-7,10-13,15-17H2,(H,32,33,34)/t23-,24-/m0/s1.
What are the key properties of (3S,4S)-1-benzyl-3-N-(2-cyclopentylethyl)-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine?
(3S,4S)-1-benzyl-3-N-(2-cyclopentylethyl)-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine has a molecular weight of 517.67 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-3-N-(2-cyclopentylethyl)-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine is sourced from PubChem (CID 90455048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).