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

C18H19F3N4S2 — CID 90453198

IUPACN-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)Cc1cc2c(NC3CCN(Cc4ccsc4)CC3)ncnc2s1
InChIInChI=1S/C18H19F3N4S2/c19-18(20,21)8-14-7-15-16(22-11-23-17(15)27-14)24-13-1-4-25(5-2-13)9-12-3-6-26-10-12/h3,6-7,10-11,13H,1-2,4-5,8-9H2,(H,22,23,24)
InChIKeyATCFHABJGDDNHA-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.93
Rot. Bonds5

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

N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 90453198) has the molecular formula C18H19F3N4S2 and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID90453198
Molecular FormulaC18H19F3N4S2
Molecular Weight412.51 g/mol
Exact Mass412.10
IUPAC NameN-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)Cc1cc2c(NC3CCN(Cc4ccsc4)CC3)ncnc2s1
InChIInChI=1S/C18H19F3N4S2/c19-18(20,21)8-14-7-15-16(22-11-23-17(15)27-14)24-13-1-4-25(5-2-13)9-12-3-6-26-10-12/h3,6-7,10-11,13H,1-2,4-5,8-9H2,(H,22,23,24)
InChIKeyATCFHABJGDDNHA-UHFFFAOYSA-N
XLogP4.93
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 90453198) is N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is FC(F)(F)Cc1cc2c(NC3CCN(Cc4ccsc4)CC3)ncnc2s1.
What is the InChIKey of N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ATCFHABJGDDNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4S2/c19-18(20,21)8-14-7-15-16(22-11-23-17(15)27-14)24-13-1-4-25(5-2-13)9-12-3-6-26-10-12/h3,6-7,10-11,13H,1-2,4-5,8-9H2,(H,22,23,24).
What are the key properties of N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 412.51 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 90453198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).