N-(4-bromophenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C23H23BrF3N5 — CID 24783657

IUPACN-(4-bromophenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)c1nc2c(c(Nc3ccc(Br)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C23H23BrF3N5/c1-14(2)20-30-19-10-13-32(22-18(23(25,26)27)4-3-11-28-22)12-9-17(19)21(31-20)29-16-7-5-15(24)6-8-16/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,29,30,31)
InChIKeyXMMWYCARDXLWNN-UHFFFAOYSA-N
MW506.37 g/mol
LogP6.13
Rot. Bonds4

About N-(4-bromophenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-(4-bromophenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 24783657) has the molecular formula C23H23BrF3N5 and a molecular weight of 506.37 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID24783657
Molecular FormulaC23H23BrF3N5
Molecular Weight506.37 g/mol
Exact Mass505.11
IUPAC NameN-(4-bromophenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)c1nc2c(c(Nc3ccc(Br)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C23H23BrF3N5/c1-14(2)20-30-19-10-13-32(22-18(23(25,26)27)4-3-11-28-22)12-9-17(19)21(31-20)29-16-7-5-15(24)6-8-16/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,29,30,31)
InChIKeyXMMWYCARDXLWNN-UHFFFAOYSA-N
XLogP6.13
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.37
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-bromophenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-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-(4-bromophenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(4-bromophenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 24783657) is N-(4-bromophenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(4-bromophenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(4-bromophenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC(C)c1nc2c(c(Nc3ccc(Br)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of N-(4-bromophenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is XMMWYCARDXLWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF3N5/c1-14(2)20-30-19-10-13-32(22-18(23(25,26)27)4-3-11-28-22)12-9-17(19)21(31-20)29-16-7-5-15(24)6-8-16/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,29,30,31).
What are the key properties of N-(4-bromophenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-(4-bromophenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 506.37 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 24783657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).