N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

C19H14F3N5O2S — CID 18460506

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(NCCc3ccc4c(c3)OCO4)nc(-n3cccn3)nc2s1
InChIInChI=1S/C19H14F3N5O2S/c20-19(21,22)15-9-12-16(25-18(26-17(12)30-15)27-7-1-5-24-27)23-6-4-11-2-3-13-14(8-11)29-10-28-13/h1-3,5,7-9H,4,6,10H2,(H,23,25,26)
InChIKeyIJZFGDBVXKYHRD-UHFFFAOYSA-N
MW433.42 g/mol
LogP4.28
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460506) has the molecular formula C19H14F3N5O2S and a molecular weight of 433.42 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID18460506
Molecular FormulaC19H14F3N5O2S
Molecular Weight433.42 g/mol
Exact Mass433.08
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(NCCc3ccc4c(c3)OCO4)nc(-n3cccn3)nc2s1
InChIInChI=1S/C19H14F3N5O2S/c20-19(21,22)15-9-12-16(25-18(26-17(12)30-15)27-7-1-5-24-27)23-6-4-11-2-3-13-14(8-11)29-10-28-13/h1-3,5,7-9H,4,6,10H2,(H,23,25,26)
InChIKeyIJZFGDBVXKYHRD-UHFFFAOYSA-N
XLogP4.28
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (CID 18460506) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is FC(F)(F)c1cc2c(NCCc3ccc4c(c3)OCO4)nc(-n3cccn3)nc2s1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is IJZFGDBVXKYHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2S/c20-19(21,22)15-9-12-16(25-18(26-17(12)30-15)27-7-1-5-24-27)23-6-4-11-2-3-13-14(8-11)29-10-28-13/h1-3,5,7-9H,4,6,10H2,(H,23,25,26).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 433.42 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).