1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C31H36ClF4N7O2 — CID 177366437

About 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 177366437) has the molecular formula C31H36ClF4N7O2 and a molecular weight of 650.12 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 177366437
• Molecular Formula: C31H36ClF4N7O2
• Molecular Weight: 650.12 g/mol
• Exact Mass: 649.26
• IUPAC Name: 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3C(C)C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)C(C)C1
• InChI: InChI=1S/C31H36ClF4N7O2/c1-6-23(44)41-10-11-43(18(5)14-41)29-20-13-21(32)24(28-25(31(34,35)36)17(4)12-22(37)38-28)26(33)27(20)39-30(40-29)45-15-19-8-7-9-42(19)16(2)3/h6,12-13,16,18-19H,1,7-11,14-15H2,2-5H3,(H2,37,38)
• InChIKey: DXBSFHYGIXGWQJ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 100.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.12
LogP ≤ 5	5.87
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-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 177366437) is 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C(C)C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)C(C)C1.

What is the InChIKey of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is DXBSFHYGIXGWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClF4N7O2/c1-6-23(44)41-10-11-43(18(5)14-41)29-20-13-21(32)24(28-25(31(34,35)36)17(4)12-22(37)38-28)26(33)27(20)39-30(40-29)45-15-19-8-7-9-42(19)16(2)3/h6,12-13,16,18-19H,1,7-11,14-15H2,2-5H3,(H2,37,38).

What are the key properties of 1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 650.12 g/mol, XLogP of 5.87, 7 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-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177366437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).