2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid

C27H20F9N7O2 — CID 87869586

IUPAC2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1ccc(Nc2nc(-c3ccncc3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H19F6N7.C2HF3O2/c26-24(27,28)18-2-1-9-33-23(18)38-12-7-17-19(8-13-38)36-21(15-5-10-32-11-6-15)37-22(17)35-16-3-4-20(34-14-16)25(29,30)31;3-2(4,5)1(6)7/h1-6,9-11,14H,7-8,12-13H2,(H,35,36,37);(H,6,7)
InChIKeyBHOXJFHYNFDGCV-UHFFFAOYSA-N
MW645.49 g/mol
LogP6.35
Rot. Bonds4

About 2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid

2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 87869586) has the molecular formula C27H20F9N7O2 and a molecular weight of 645.49 g/mol. Its IUPAC name is 2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID87869586
Molecular FormulaC27H20F9N7O2
Molecular Weight645.49 g/mol
Exact Mass645.15
IUPAC Name2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1ccc(Nc2nc(-c3ccncc3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H19F6N7.C2HF3O2/c26-24(27,28)18-2-1-9-33-23(18)38-12-7-17-19(8-13-38)36-21(15-5-10-32-11-6-15)37-22(17)35-16-3-4-20(34-14-16)25(29,30)31;3-2(4,5)1(6)7/h1-6,9-11,14H,7-8,12-13H2,(H,35,36,37);(H,6,7)
InChIKeyBHOXJFHYNFDGCV-UHFFFAOYSA-N
XLogP6.35
TPSA117.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.49
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid (CID 87869586) is 2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid is FC(F)(F)c1ccc(Nc2nc(-c3ccncc3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is BHOXJFHYNFDGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N7.C2HF3O2/c26-24(27,28)18-2-1-9-33-23(18)38-12-7-17-19(8-13-38)36-21(15-5-10-32-11-6-15)37-22(17)35-16-3-4-20(34-14-16)25(29,30)31;3-2(4,5)1(6)7/h1-6,9-11,14H,7-8,12-13H2,(H,35,36,37);(H,6,7).
What are the key properties of 2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 645.49 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87869586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).