N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

C19H14F3N5O2S — CID 18459950

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(NCc3ccc4c(c3)OCCO4)nc(-n3cccn3)nc2s1
InChIInChI=1S/C19H14F3N5O2S/c20-19(21,22)15-9-12-16(25-18(26-17(12)30-15)27-5-1-4-24-27)23-10-11-2-3-13-14(8-11)29-7-6-28-13/h1-5,8-9H,6-7,10H2,(H,23,25,26)
InChIKeyVAIAOZWDCLVZOW-UHFFFAOYSA-N
MW433.42 g/mol
LogP4.28
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18459950) has the molecular formula C19H14F3N5O2S and a molecular weight of 433.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID18459950
Molecular FormulaC19H14F3N5O2S
Molecular Weight433.42 g/mol
Exact Mass433.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(NCc3ccc4c(c3)OCCO4)nc(-n3cccn3)nc2s1
InChIInChI=1S/C19H14F3N5O2S/c20-19(21,22)15-9-12-16(25-18(26-17(12)30-15)27-5-1-4-24-27)23-10-11-2-3-13-14(8-11)29-7-6-28-13/h1-5,8-9H,6-7,10H2,(H,23,25,26)
InChIKeyVAIAOZWDCLVZOW-UHFFFAOYSA-N
XLogP4.28
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (CID 18459950) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is FC(F)(F)c1cc2c(NCc3ccc4c(c3)OCCO4)nc(-n3cccn3)nc2s1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is VAIAOZWDCLVZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2S/c20-19(21,22)15-9-12-16(25-18(26-17(12)30-15)27-5-1-4-24-27)23-10-11-2-3-13-14(8-11)29-7-6-28-13/h1-5,8-9H,6-7,10H2,(H,23,25,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18459950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).