2-N-(3-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid

C30H25F9N6O2 — CID 158751733

IUPAC2-N-(3-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(Nc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24F6N6.C2HF3O2/c1-17-4-2-5-20(16-17)37-26-38-23-12-15-40(25-22(28(32,33)34)6-3-13-35-25)14-11-21(23)24(39-26)36-19-9-7-18(8-10-19)27(29,30)31;3-2(4,5)1(6)7/h2-10,13,16H,11-12,14-15H2,1H3,(H2,36,37,38,39);(H,6,7)
InChIKeyINOLRKLAPFTEIY-UHFFFAOYSA-N
MW672.55 g/mol
LogP7.94
Rot. Bonds5

About 2-N-(3-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid

2-N-(3-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 158751733) has the molecular formula C30H25F9N6O2 and a molecular weight of 672.55 g/mol. Its IUPAC name is 2-N-(3-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-N-(3-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID158751733
Molecular FormulaC30H25F9N6O2
Molecular Weight672.55 g/mol
Exact Mass672.19
IUPAC Name2-N-(3-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(Nc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24F6N6.C2HF3O2/c1-17-4-2-5-20(16-17)37-26-38-23-12-15-40(25-22(28(32,33)34)6-3-13-35-25)14-11-21(23)24(39-26)36-19-9-7-18(8-10-19)27(29,30)31;3-2(4,5)1(6)7/h2-10,13,16H,11-12,14-15H2,1H3,(H2,36,37,38,39);(H,6,7)
InChIKeyINOLRKLAPFTEIY-UHFFFAOYSA-N
XLogP7.94
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.55
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-N-(3-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 158751733) is 2-N-(3-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-N-(3-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-N-(3-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid is Cc1cccc(Nc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-N-(3-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is INOLRKLAPFTEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N6.C2HF3O2/c1-17-4-2-5-20(16-17)37-26-38-23-12-15-40(25-22(28(32,33)34)6-3-13-35-25)14-11-21(23)24(39-26)36-19-9-7-18(8-10-19)27(29,30)31;3-2(4,5)1(6)7/h2-10,13,16H,11-12,14-15H2,1H3,(H2,36,37,38,39);(H,6,7).
What are the key properties of 2-N-(3-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid?
2-N-(3-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 672.55 g/mol, XLogP of 7.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158751733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).