1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-methylbutoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

C28H37F3N6O2 — CID 170704707

About 1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-methylbutoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-methylbutoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170704707) has the molecular formula C28H37F3N6O2 and a molecular weight of 546.64 g/mol. Its IUPAC name is 1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-methylbutoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-methylbutoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 170704707
• Molecular Formula: C28H37F3N6O2
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.29
• IUPAC Name: 1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-methylbutoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OCC(C)CC)nc3c2CCC(c2nc(N)cc(C)c2C(F)(F)F)C3)C1
• InChI: InChI=1S/C28H37F3N6O2/c1-6-16(3)15-39-27-33-21-13-18(25-24(28(29,30)31)17(4)12-22(32)34-25)8-9-20(21)26(35-27)36(5)19-10-11-37(14-19)23(38)7-2/h7,12,16,18-19H,2,6,8-11,13-15H2,1,3-5H3,(H2,32,34)
• InChIKey: CYESIIHDACNQHO-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 97.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
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-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-methylbutoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-methylbutoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 170704707) is 1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-methylbutoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-methylbutoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N(C)c2nc(OCC(C)CC)nc3c2CCC(c2nc(N)cc(C)c2C(F)(F)F)C3)C1.

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

The InChIKey is CYESIIHDACNQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N6O2/c1-6-16(3)15-39-27-33-21-13-18(25-24(28(29,30)31)17(4)12-22(32)34-25)8-9-20(21)26(35-27)36(5)19-10-11-37(14-19)23(38)7-2/h7,12,16,18-19H,2,6,8-11,13-15H2,1,3-5H3,(H2,32,34).

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

1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-methylbutoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 546.64 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-methylbutoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170704707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).