1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one

C28H35F3N6O2 — CID 166673433

About 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166673433) has the molecular formula C28H35F3N6O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 166673433
• Molecular Formula: C28H35F3N6O2
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.28
• IUPAC Name: 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ccccc2C(F)(F)F)C3)CC1
• InChI: InChI=1S/C28H35F3N6O2/c1-3-25(38)35-14-16-36(17-15-35)26-21-9-7-13-37(24-11-5-4-10-22(24)28(29,30)31)18-23(21)32-27(33-26)39-19-20-8-6-12-34(20)2/h3-5,10-11,20H,1,6-9,12-19H2,2H3/t20-/m0/s1
• InChIKey: UOWKBFVNIUXDIB-FQEVSTJZSA-N
• XLogP: 3.76
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 166673433) is 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2ccccc2C(F)(F)F)C3)CC1.

What is the InChIKey of 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is UOWKBFVNIUXDIB-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H35F3N6O2/c1-3-25(38)35-14-16-36(17-15-35)26-21-9-7-13-37(24-11-5-4-10-22(24)28(29,30)31)18-23(21)32-27(33-26)39-19-20-8-6-12-34(20)2/h3-5,10-11,20H,1,6-9,12-19H2,2H3/t20-/m0/s1.

What are the key properties of 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 544.62 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166673433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).