1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C31H41F4N7O2 — CID 146389277

About 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146389277) has the molecular formula C31H41F4N7O2 and a molecular weight of 619.71 g/mol. Its IUPAC name is 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146389277
• Molecular Formula: C31H41F4N7O2
• Molecular Weight: 619.71 g/mol
• Exact Mass: 619.33
• IUPAC Name: 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CC(F)CN3C)nc3c2CC(C)C(c2nc(NC)cc(C)c2C(F)(F)F)C3)C(C)C1
• InChI: InChI=1S/C31H41F4N7O2/c1-7-26(43)41-8-9-42(19(4)14-41)29-23-10-17(2)22(28-27(31(33,34)35)18(3)11-25(36-5)38-28)13-24(23)37-30(39-29)44-16-21-12-20(32)15-40(21)6/h7,11,17,19-22H,1,8-10,12-16H2,2-6H3,(H,36,38)
• InChIKey: IXRZDCUOQZWCIR-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.71
LogP ≤ 5	4.40
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-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146389277) is 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3CC(F)CN3C)nc3c2CC(C)C(c2nc(NC)cc(C)c2C(F)(F)F)C3)C(C)C1.

What is the InChIKey of 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is IXRZDCUOQZWCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F4N7O2/c1-7-26(43)41-8-9-42(19(4)14-41)29-23-10-17(2)22(28-27(31(33,34)35)18(3)11-25(36-5)38-28)13-24(23)37-30(39-29)44-16-21-12-20(32)15-40(21)6/h7,11,17,19-22H,1,8-10,12-16H2,2-6H3,(H,36,38).

What are the key properties of 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 619.71 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]-6-methyl-7-[4-methyl-6-(methylamino)-3-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146389277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).