N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C30H30F3N5 — CID 24782894

IUPACN-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)(C)c1ccc(Nc2nc(-c3ccccc3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C30H30F3N5/c1-29(2,3)21-11-13-22(14-12-21)35-27-23-15-18-38(28-24(30(31,32)33)10-7-17-34-28)19-16-25(23)36-26(37-27)20-8-5-4-6-9-20/h4-14,17H,15-16,18-19H2,1-3H3,(H,35,36,37)
InChIKeyPDEXEQPXWVNVSV-UHFFFAOYSA-N
MW517.60 g/mol
LogP7.20
Rot. Bonds4

About N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 24782894) has the molecular formula C30H30F3N5 and a molecular weight of 517.60 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID24782894
Molecular FormulaC30H30F3N5
Molecular Weight517.60 g/mol
Exact Mass517.25
IUPAC NameN-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)(C)c1ccc(Nc2nc(-c3ccccc3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C30H30F3N5/c1-29(2,3)21-11-13-22(14-12-21)35-27-23-15-18-38(28-24(30(31,32)33)10-7-17-34-28)19-16-25(23)36-26(37-27)20-8-5-4-6-9-20/h4-14,17H,15-16,18-19H2,1-3H3,(H,35,36,37)
InChIKeyPDEXEQPXWVNVSV-UHFFFAOYSA-N
XLogP7.20
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 24782894) is N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC(C)(C)c1ccc(Nc2nc(-c3ccccc3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is PDEXEQPXWVNVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5/c1-29(2,3)21-11-13-22(14-12-21)35-27-23-15-18-38(28-24(30(31,32)33)10-7-17-34-28)19-16-25(23)36-26(37-27)20-8-5-4-6-9-20/h4-14,17H,15-16,18-19H2,1-3H3,(H,35,36,37).
What are the key properties of N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 517.60 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 24782894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).