N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

C25H30F3N5S — CID 90453204

IUPACN-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)Cc1cc2c(NC3CCN(Cc4ccc(N5CCCCC5)cc4)CC3)ncnc2s1
InChIInChI=1S/C25H30F3N5S/c26-25(27,28)15-21-14-22-23(29-17-30-24(22)34-21)31-19-8-12-32(13-9-19)16-18-4-6-20(7-5-18)33-10-2-1-3-11-33/h4-7,14,17,19H,1-3,8-13,15-16H2,(H,29,30,31)
InChIKeyFHMVJFIWPDFHND-UHFFFAOYSA-N
MW489.61 g/mol
LogP5.86
Rot. Bonds6

About N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 90453204) has the molecular formula C25H30F3N5S and a molecular weight of 489.61 g/mol. Its IUPAC name is N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID90453204
Molecular FormulaC25H30F3N5S
Molecular Weight489.61 g/mol
Exact Mass489.22
IUPAC NameN-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)Cc1cc2c(NC3CCN(Cc4ccc(N5CCCCC5)cc4)CC3)ncnc2s1
InChIInChI=1S/C25H30F3N5S/c26-25(27,28)15-21-14-22-23(29-17-30-24(22)34-21)31-19-8-12-32(13-9-19)16-18-4-6-20(7-5-18)33-10-2-1-3-11-33/h4-7,14,17,19H,1-3,8-13,15-16H2,(H,29,30,31)
InChIKeyFHMVJFIWPDFHND-UHFFFAOYSA-N
XLogP5.86
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 90453204) is N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is FC(F)(F)Cc1cc2c(NC3CCN(Cc4ccc(N5CCCCC5)cc4)CC3)ncnc2s1.
What is the InChIKey of N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is FHMVJFIWPDFHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5S/c26-25(27,28)15-21-14-22-23(29-17-30-24(22)34-21)31-19-8-12-32(13-9-19)16-18-4-6-20(7-5-18)33-10-2-1-3-11-33/h4-7,14,17,19H,1-3,8-13,15-16H2,(H,29,30,31).
What are the key properties of N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 489.61 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 90453204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).