N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C21H18F3N5O2 — CID 12004104

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccnc(N2CCc3c(ncnc3Nc3ccc4c(c3)OCCO4)C2)c1
InChIInChI=1S/C21H18F3N5O2/c22-21(23,24)13-3-5-25-19(9-13)29-6-4-15-16(11-29)26-12-27-20(15)28-14-1-2-17-18(10-14)31-8-7-30-17/h1-3,5,9-10,12H,4,6-8,11H2,(H,26,27,28)
InChIKeyAIIKENRQCSTBRD-UHFFFAOYSA-N
MW429.40 g/mol
LogP3.97
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 12004104) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID12004104
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccnc(N2CCc3c(ncnc3Nc3ccc4c(c3)OCCO4)C2)c1
InChIInChI=1S/C21H18F3N5O2/c22-21(23,24)13-3-5-25-19(9-13)29-6-4-15-16(11-29)26-12-27-20(15)28-14-1-2-17-18(10-14)31-8-7-30-17/h1-3,5,9-10,12H,4,6-8,11H2,(H,26,27,28)
InChIKeyAIIKENRQCSTBRD-UHFFFAOYSA-N
XLogP3.97
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 12004104) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is FC(F)(F)c1ccnc(N2CCc3c(ncnc3Nc3ccc4c(c3)OCCO4)C2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is AIIKENRQCSTBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c22-21(23,24)13-3-5-25-19(9-13)29-6-4-15-16(11-29)26-12-27-20(15)28-14-1-2-17-18(10-14)31-8-7-30-17/h1-3,5,9-10,12H,4,6-8,11H2,(H,26,27,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 429.40 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 12004104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).