N-(4-tert-butylphenyl)-2-(methyl-methylidene-oxo-λ6-sulfanyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C26H30F3N5OS — CID 143545495

About N-(4-tert-butylphenyl)-2-(methyl-methylidene-oxo-λ6-sulfanyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-(4-tert-butylphenyl)-2-(methyl-methylidene-oxo-λ6-sulfanyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 143545495) has the molecular formula C26H30F3N5OS and a molecular weight of 517.62 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-(methyl-methylidene-oxo-λ6-sulfanyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-2-(methyl-methylidene-oxo-λ6-sulfanyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• PubChem CID: 143545495
• Molecular Formula: C26H30F3N5OS
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.21
• IUPAC Name: N-(4-tert-butylphenyl)-2-(methyl-methylidene-oxo-λ6-sulfanyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
• SMILES: C=S(C)(=O)c1nc2c(c(Nc3ccc(C(C)(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
• InChI: InChI=1S/C26H30F3N5OS/c1-25(2,3)17-8-10-18(11-9-17)31-22-19-12-15-34(23-20(26(27,28)29)7-6-14-30-23)16-13-21(19)32-24(33-22)36(4,5)35/h6-11,14H,4,12-13,15-16H2,1-3,5H3,(H,31,32,33)
• InChIKey: CNHIFBRXLFNUAG-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-(methyl-methylidene-oxo-λ6-sulfanyl)-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-(methyl-methylidene-oxo-λ6-sulfanyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 143545495) is N-(4-tert-butylphenyl)-2-(methyl-methylidene-oxo-λ6-sulfanyl)-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-(methyl-methylidene-oxo-λ6-sulfanyl)-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-(methyl-methylidene-oxo-λ6-sulfanyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is C=S(C)(=O)c1nc2c(c(Nc3ccc(C(C)(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.

What is the InChIKey of N-(4-tert-butylphenyl)-2-(methyl-methylidene-oxo-λ6-sulfanyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

The InChIKey is CNHIFBRXLFNUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5OS/c1-25(2,3)17-8-10-18(11-9-17)31-22-19-12-15-34(23-20(26(27,28)29)7-6-14-30-23)16-13-21(19)32-24(33-22)36(4,5)35/h6-11,14H,4,12-13,15-16H2,1-3,5H3,(H,31,32,33).

What are the key properties of N-(4-tert-butylphenyl)-2-(methyl-methylidene-oxo-λ6-sulfanyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?

N-(4-tert-butylphenyl)-2-(methyl-methylidene-oxo-λ6-sulfanyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 517.62 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-2-(methyl-methylidene-oxo-λ6-sulfanyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 143545495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).