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

C20H22F3N5S — CID 86296883

IUPACN-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESNc1cccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)c1
InChIInChI=1S/C20H22F3N5S/c21-20(22,23)10-16-9-17-18(25-12-26-19(17)29-16)27-15-4-6-28(7-5-15)11-13-2-1-3-14(24)8-13/h1-3,8-9,12,15H,4-7,10-11,24H2,(H,25,26,27)
InChIKeyNIIAGYQSTWVVLA-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.45
Rot. Bonds5

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

N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 86296883) has the molecular formula C20H22F3N5S and a molecular weight of 421.49 g/mol. Its IUPAC name is N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID86296883
Molecular FormulaC20H22F3N5S
Molecular Weight421.49 g/mol
Exact Mass421.15
IUPAC NameN-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESNc1cccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)c1
InChIInChI=1S/C20H22F3N5S/c21-20(22,23)10-16-9-17-18(25-12-26-19(17)29-16)27-15-4-6-28(7-5-15)11-13-2-1-3-14(24)8-13/h1-3,8-9,12,15H,4-7,10-11,24H2,(H,25,26,27)
InChIKeyNIIAGYQSTWVVLA-UHFFFAOYSA-N
XLogP4.45
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 86296883) is N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is Nc1cccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)c1.
What is the InChIKey of N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is NIIAGYQSTWVVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5S/c21-20(22,23)10-16-9-17-18(25-12-26-19(17)29-16)27-15-4-6-28(7-5-15)11-13-2-1-3-14(24)8-13/h1-3,8-9,12,15H,4-7,10-11,24H2,(H,25,26,27).
What are the key properties of N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 421.49 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 86296883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).