7-[3-(trifluoromethyl)-2-pyridinyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

C20H17F6N7 — CID 90107775

IUPAC7-[3-(trifluoromethyl)-2-pyridinyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc(N)c2c(n1)CC(c1ccc(C(F)(F)F)cn1)N(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C20H17F6N7/c21-19(22,23)10-3-4-13(30-9-10)15-8-14-11(16(27)32-18(28)31-14)5-7-33(15)17-12(20(24,25)26)2-1-6-29-17/h1-4,6,9,15H,5,7-8H2,(H4,27,28,31,32)
InChIKeyJIJCSNOHYLFFSV-UHFFFAOYSA-N
MW469.39 g/mol
LogP3.82
Rot. Bonds2

About 7-[3-(trifluoromethyl)-2-pyridinyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

7-[3-(trifluoromethyl)-2-pyridinyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 90107775) has the molecular formula C20H17F6N7 and a molecular weight of 469.39 g/mol. Its IUPAC name is 7-[3-(trifluoromethyl)-2-pyridinyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name7-[3-(trifluoromethyl)-2-pyridinyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID90107775
Molecular FormulaC20H17F6N7
Molecular Weight469.39 g/mol
Exact Mass469.14
IUPAC Name7-[3-(trifluoromethyl)-2-pyridinyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc(N)c2c(n1)CC(c1ccc(C(F)(F)F)cn1)N(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C20H17F6N7/c21-19(22,23)10-3-4-13(30-9-10)15-8-14-11(16(27)32-18(28)31-14)5-7-33(15)17-12(20(24,25)26)2-1-6-29-17/h1-4,6,9,15H,5,7-8H2,(H4,27,28,31,32)
InChIKeyJIJCSNOHYLFFSV-UHFFFAOYSA-N
XLogP3.82
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[3-(trifluoromethyl)-2-pyridinyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine 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 7-[3-(trifluoromethyl)-2-pyridinyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 7-[3-(trifluoromethyl)-2-pyridinyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 90107775) is 7-[3-(trifluoromethyl)-2-pyridinyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 7-[3-(trifluoromethyl)-2-pyridinyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 7-[3-(trifluoromethyl)-2-pyridinyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is Nc1nc(N)c2c(n1)CC(c1ccc(C(F)(F)F)cn1)N(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of 7-[3-(trifluoromethyl)-2-pyridinyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is JIJCSNOHYLFFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N7/c21-19(22,23)10-3-4-13(30-9-10)15-8-14-11(16(27)32-18(28)31-14)5-7-33(15)17-12(20(24,25)26)2-1-6-29-17/h1-4,6,9,15H,5,7-8H2,(H4,27,28,31,32).
What are the key properties of 7-[3-(trifluoromethyl)-2-pyridinyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
7-[3-(trifluoromethyl)-2-pyridinyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 469.39 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(trifluoromethyl)-2-pyridinyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 90107775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).