6-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-propan-2-ylquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-1-ene

C27H32ClF4N5O — CID 168962060

About 6-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-propan-2-ylquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-1-ene

6-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-propan-2-ylquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-1-ene (PubChem CID 168962060) has the molecular formula C27H32ClF4N5O and a molecular weight of 554.03 g/mol. Its IUPAC name is 6-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-propan-2-ylquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-1-ene.

Molecular Properties

• Compound Name: 6-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-propan-2-ylquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-1-ene
• PubChem CID: 168962060
• Molecular Formula: C27H32ClF4N5O
• Molecular Weight: 554.03 g/mol
• Exact Mass: 553.22
• IUPAC Name: 6-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-propan-2-ylquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-1-ene
• SMILES: C=CC.Cc1cc(N)nc(-c2c(Cl)cc3c(C(C)C)nc(OCC4CCCN4C)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C24H26ClF4N5O.C3H6/c1-11(2)20-14-9-15(25)17(22-18(24(27,28)29)12(3)8-16(30)31-22)19(26)21(14)33-23(32-20)35-10-13-6-5-7-34(13)4;1-3-2/h8-9,11,13H,5-7,10H2,1-4H3,(H2,30,31);3H,1H2,2H3
• InChIKey: FEXVBNBDDNJBET-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 77.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.03
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-propan-2-ylquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-1-ene?

The IUPAC name of 6-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-propan-2-ylquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-1-ene (CID 168962060) is 6-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-propan-2-ylquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-1-ene.

What is the SMILES notation for 6-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-propan-2-ylquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-1-ene?

The canonical SMILES for 6-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-propan-2-ylquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-1-ene is C=CC.Cc1cc(N)nc(-c2c(Cl)cc3c(C(C)C)nc(OCC4CCCN4C)nc3c2F)c1C(F)(F)F.

What is the InChIKey of 6-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-propan-2-ylquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-1-ene?

The InChIKey is FEXVBNBDDNJBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF4N5O.C3H6/c1-11(2)20-14-9-15(25)17(22-18(24(27,28)29)12(3)8-16(30)31-22)19(26)21(14)33-23(32-20)35-10-13-6-5-7-34(13)4;1-3-2/h8-9,11,13H,5-7,10H2,1-4H3,(H2,30,31);3H,1H2,2H3.

What are the key properties of 6-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-propan-2-ylquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-1-ene?

6-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-propan-2-ylquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-1-ene has a molecular weight of 554.03 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-propan-2-ylquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-1-ene is sourced from PubChem (CID 168962060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).