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

C22H17F3N4O2S — CID 18460045

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-2-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(NCCc3ccc4c(c3)OCCO4)nc(-c3ccccn3)nc2s1
InChIInChI=1S/C22H17F3N4O2S/c23-22(24,25)18-12-14-19(28-20(29-21(14)32-18)15-3-1-2-7-26-15)27-8-6-13-4-5-16-17(11-13)31-10-9-30-16/h1-5,7,11-12H,6,8-10H2,(H,27,28,29)
InChIKeyCVFPHBITAGKCCC-UHFFFAOYSA-N
MW458.47 g/mol
LogP5.20
Rot. Bonds5

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

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-2-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460045) has the molecular formula C22H17F3N4O2S and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-2-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-2-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID18460045
Molecular FormulaC22H17F3N4O2S
Molecular Weight458.47 g/mol
Exact Mass458.10
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-2-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(NCCc3ccc4c(c3)OCCO4)nc(-c3ccccn3)nc2s1
InChIInChI=1S/C22H17F3N4O2S/c23-22(24,25)18-12-14-19(28-20(29-21(14)32-18)15-3-1-2-7-26-15)27-8-6-13-4-5-16-17(11-13)31-10-9-30-16/h1-5,7,11-12H,6,8-10H2,(H,27,28,29)
InChIKeyCVFPHBITAGKCCC-UHFFFAOYSA-N
XLogP5.20
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-2-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

CID 4797534
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CID 2100093
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CID 2229408
CID 2229408
CID 2974648
CID 2974648
CID 46225599
CID 46225599
CID 46225632
CID 46225632
CID 46225634
CID 46225634
CID 46225647
CID 46225647
CID 46225663
CID 46225663
CID 46225666
CID 46225666
CID 44522320
CID 44522320
CID 118734111
CID 118734111

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-2-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-2-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (CID 18460045) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-2-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-2-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-2-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is FC(F)(F)c1cc2c(NCCc3ccc4c(c3)OCCO4)nc(-c3ccccn3)nc2s1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-2-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is CVFPHBITAGKCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2S/c23-22(24,25)18-12-14-19(28-20(29-21(14)32-18)15-3-1-2-7-26-15)27-8-6-13-4-5-16-17(11-13)31-10-9-30-16/h1-5,7,11-12H,6,8-10H2,(H,27,28,29).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-2-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-2-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 458.47 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-2-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).