tert-butyl 2-[[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]methyl]piperidine-1-carboxylate

C32H37F6N7O2 — CID 53320485

About tert-butyl 2-[[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 53320485) has the molecular formula C32H37F6N7O2 and a molecular weight of 665.68 g/mol. Its IUPAC name is tert-butyl 2-[[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 53320485
• Molecular Formula: C32H37F6N7O2
• Molecular Weight: 665.68 g/mol
• Exact Mass: 665.29
• IUPAC Name: tert-butyl 2-[[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCCC1CNc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
• InChI: InChI=1S/C32H37F6N7O2/c1-30(2,3)47-29(46)45-16-5-4-7-22(45)19-40-28-42-25-14-18-44(27-24(32(36,37)38)8-6-15-39-27)17-13-23(25)26(43-28)41-21-11-9-20(10-12-21)31(33,34)35/h6,8-12,15,22H,4-5,7,13-14,16-19H2,1-3H3,(H2,40,41,42,43)
• InChIKey: QBAAPNYTIXKOSR-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.68
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]methyl]piperidine-1-carboxylate (CID 53320485) is tert-butyl 2-[[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CNc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.

What is the InChIKey of tert-butyl 2-[[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is QBAAPNYTIXKOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F6N7O2/c1-30(2,3)47-29(46)45-16-5-4-7-22(45)19-40-28-42-25-14-18-44(27-24(32(36,37)38)8-6-15-39-27)17-13-23(25)26(43-28)41-21-11-9-20(10-12-21)31(33,34)35/h6,8-12,15,22H,4-5,7,13-14,16-19H2,1-3H3,(H2,40,41,42,43).

What are the key properties of tert-butyl 2-[[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 2-[[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 665.68 g/mol, XLogP of 7.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 53320485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).