1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1,2,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C29H33ClF3N7O2 — CID 163577214

About 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1,2,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1,2,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 163577214) has the molecular formula C29H33ClF3N7O2 and a molecular weight of 604.08 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1,2,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1,2,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 163577214
• Molecular Formula: C29H33ClF3N7O2
• Molecular Weight: 604.08 g/mol
• Exact Mass: 603.23
• IUPAC Name: 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1,2,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3(C)CC(C)CN3C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1
• InChI: InChI=1S/C29H33ClF3N7O2/c1-5-24(41)39-8-10-40(11-9-39)26-19-12-21(30)18(25-20(29(31,32)33)6-7-23(34)36-25)13-22(19)35-27(37-26)42-16-28(3)14-17(2)15-38(28)4/h5-7,12-13,17H,1,8-11,14-16H2,2-4H3,(H2,34,36)
• InChIKey: YCQAYEJQHIDNQB-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 100.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.08
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1,2,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1,2,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 163577214) is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1,2,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1,2,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1,2,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3(C)CC(C)CN3C)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1,2,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is YCQAYEJQHIDNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF3N7O2/c1-5-24(41)39-8-10-40(11-9-39)26-19-12-21(30)18(25-20(29(31,32)33)6-7-23(34)36-25)13-22(19)35-27(37-26)42-16-28(3)14-17(2)15-38(28)4/h5-7,12-13,17H,1,8-11,14-16H2,2-4H3,(H2,34,36).

What are the key properties of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1,2,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1,2,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 604.08 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1,2,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163577214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).