1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2-methyl-5-methylidenepiperazin-1-yl]prop-2-en-1-one

C31H33ClFN7O — CID 145314841

About 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2-methyl-5-methylidenepiperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2-methyl-5-methylidenepiperazin-1-yl]prop-2-en-1-one (PubChem CID 145314841) has the molecular formula C31H33ClFN7O and a molecular weight of 574.10 g/mol. Its IUPAC name is 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2-methyl-5-methylidenepiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2-methyl-5-methylidenepiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 145314841
• Molecular Formula: C31H33ClFN7O
• Molecular Weight: 574.10 g/mol
• Exact Mass: 573.24
• IUPAC Name: 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2-methyl-5-methylidenepiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(=C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5[nH]ccc45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C31H33ClFN7O/c1-7-25(41)39-13-19(4)40(14-18(39)3)30-22-12-23(32)27(26-17(2)8-9-24-21(26)10-11-34-24)28(33)29(22)35-31(36-30)38-15-20(16-38)37(5)6/h7-12,18,20,34H,1,4,13-16H2,2-3,5-6H3/t18-/m1/s1
• InChIKey: QWCSBIBFPPIEIB-GOSISDBHSA-N
• XLogP: 5.37
• TPSA: 71.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.10
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2-methyl-5-methylidenepiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2-methyl-5-methylidenepiperazin-1-yl]prop-2-en-1-one (CID 145314841) is 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2-methyl-5-methylidenepiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2-methyl-5-methylidenepiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2-methyl-5-methylidenepiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(=C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5[nH]ccc45)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2-methyl-5-methylidenepiperazin-1-yl]prop-2-en-1-one?

The InChIKey is QWCSBIBFPPIEIB-GOSISDBHSA-N. The full InChI is InChI=1S/C31H33ClFN7O/c1-7-25(41)39-13-19(4)40(14-18(39)3)30-22-12-23(32)27(26-17(2)8-9-24-21(26)10-11-34-24)28(33)29(22)35-31(36-30)38-15-20(16-38)37(5)6/h7-12,18,20,34H,1,4,13-16H2,2-3,5-6H3/t18-/m1/s1.

What are the key properties of 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2-methyl-5-methylidenepiperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2-methyl-5-methylidenepiperazin-1-yl]prop-2-en-1-one has a molecular weight of 574.10 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(5-methyl-1H-indol-4-yl)quinazolin-4-yl]-2-methyl-5-methylidenepiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 145314841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).