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

C20H13F3N4O2S — CID 18686792

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(NCc3ccc4c(c3)OCO4)nc(-c3cccnc3)nc2s1
InChIInChI=1S/C20H13F3N4O2S/c21-20(22,23)16-7-13-18(25-8-11-3-4-14-15(6-11)29-10-28-14)26-17(27-19(13)30-16)12-2-1-5-24-9-12/h1-7,9H,8,10H2,(H,25,26,27)
InChIKeyYPQJJLUKRMSGPF-UHFFFAOYSA-N
MW430.41 g/mol
LogP5.11
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18686792) has the molecular formula C20H13F3N4O2S and a molecular weight of 430.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID18686792
Molecular FormulaC20H13F3N4O2S
Molecular Weight430.41 g/mol
Exact Mass430.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(NCc3ccc4c(c3)OCO4)nc(-c3cccnc3)nc2s1
InChIInChI=1S/C20H13F3N4O2S/c21-20(22,23)16-7-13-18(25-8-11-3-4-14-15(6-11)29-10-28-14)26-17(27-19(13)30-16)12-2-1-5-24-9-12/h1-7,9H,8,10H2,(H,25,26,27)
InChIKeyYPQJJLUKRMSGPF-UHFFFAOYSA-N
XLogP5.11
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.41
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (CID 18686792) is N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is FC(F)(F)c1cc2c(NCc3ccc4c(c3)OCO4)nc(-c3cccnc3)nc2s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is YPQJJLUKRMSGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O2S/c21-20(22,23)16-7-13-18(25-8-11-3-4-14-15(6-11)29-10-28-14)26-17(27-19(13)30-16)12-2-1-5-24-9-12/h1-7,9H,8,10H2,(H,25,26,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 430.41 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-3-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18686792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).