1-[3-[4-[[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]amino]-6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one;3-[2-(dimethylamino)ethyl]-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)quinazoline-4-carbonitrile;3-(1-methylazetidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one

C110H108N22O9 — CID 158486627

About 1-[3-[4-[[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]amino]-6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one;3-[2-(dimethylamino)ethyl]-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)quinazoline-4-carbonitrile;3-(1-methylazetidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one

1-[3-[4-[[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]amino]-6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one;3-[2-(dimethylamino)ethyl]-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)quinazoline-4-carbonitrile;3-(1-methylazetidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one (PubChem CID 158486627) has the molecular formula C110H108N22O9 and a molecular weight of 1882.22 g/mol. Its IUPAC name is 1-[3-[4-[[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]amino]-6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one;3-[2-(dimethylamino)ethyl]-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)quinazoline-4-carbonitrile;3-(1-methylazetidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 1-[3-[4-[[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]amino]-6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one;3-[2-(dimethylamino)ethyl]-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)quinazoline-4-carbonitrile;3-(1-methylazetidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one
• PubChem CID: 158486627
• Molecular Formula: C110H108N22O9
• Molecular Weight: 1882.22 g/mol
• Exact Mass: 1880.87
• IUPAC Name: 1-[3-[4-[[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]amino]-6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one;3-[2-(dimethylamino)ethyl]-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)quinazoline-4-carbonitrile;3-(1-methylazetidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one
• SMILES: C=CC(=O)N1CC(Cc2nc3ccc(-c4c(C)ccc5[nH]ncc45)cc3c(=O)n2C2CN(C)C2)C1.C=CC(=O)N1CC(Cc2nc3ccc(-c4c(C)ccc5[nH]ncc45)cc3c(=O)n2CCN(C)C)C1.C=CC(=O)N1CC(c2nc(C#N)c3cc(-c4cc(O)cc5ccccc45)ccc3n2)C1.C=CC(=O)N1CC(c2nc(NCC(=O)N3CC(N(C)C)C3)c3cc(-c4cc(O)cc5ccccc45)ccc3n2)C1
• InChI: InChI=1S/C31H32N6O3.C27H28N6O2.C27H30N6O2.C25H18N4O2/c1-4-28(39)36-15-21(16-36)30-33-27-10-9-20(25-13-23(38)11-19-7-5-6-8-24(19)25)12-26(27)31(34-30)32-14-29(40)37-17-22(18-37)35(2)3;1-4-25(34)32-12-17(13-32)9-24-29-22-8-6-18(26-16(2)5-7-23-21(26)11-28-30-23)10-20(22)27(35)33(24)19-14-31(3)15-19;1-5-25(34)32-15-18(16-32)12-24-29-22-9-7-19(13-20(22)27(35)33(24)11-10-31(3)4)26-17(2)6-8-23-21(26)14-28-30-23;1-2-24(31)29-13-17(14-29)25-27-22-8-7-16(10-21(22)23(12-26)28-25)20-11-18(30)9-15-5-3-4-6-19(15)20/h4-13,21-22,38H,1,14-18H2,2-3H3,(H,32,33,34);4-8,10-11,17,19H,1,9,12-15H2,2-3H3,(H,28,30);5-9,13-14,18H,1,10-12,15-16H2,2-4H3,(H,28,30);2-11,17,30H,1,13-14H2
• InChIKey: HIEHGPANBQRJOT-UHFFFAOYSA-N
• XLogP: 13.51
• TPSA: 366.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1882.22
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]amino]-6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one;3-[2-(dimethylamino)ethyl]-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)quinazoline-4-carbonitrile;3-(1-methylazetidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one?

The IUPAC name of 1-[3-[4-[[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]amino]-6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one;3-[2-(dimethylamino)ethyl]-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)quinazoline-4-carbonitrile;3-(1-methylazetidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one (CID 158486627) is 1-[3-[4-[[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]amino]-6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one;3-[2-(dimethylamino)ethyl]-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)quinazoline-4-carbonitrile;3-(1-methylazetidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one.

What is the SMILES notation for 1-[3-[4-[[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]amino]-6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one;3-[2-(dimethylamino)ethyl]-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)quinazoline-4-carbonitrile;3-(1-methylazetidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one?

The canonical SMILES for 1-[3-[4-[[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]amino]-6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one;3-[2-(dimethylamino)ethyl]-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)quinazoline-4-carbonitrile;3-(1-methylazetidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one is C=CC(=O)N1CC(Cc2nc3ccc(-c4c(C)ccc5[nH]ncc45)cc3c(=O)n2C2CN(C)C2)C1.C=CC(=O)N1CC(Cc2nc3ccc(-c4c(C)ccc5[nH]ncc45)cc3c(=O)n2CCN(C)C)C1.C=CC(=O)N1CC(c2nc(C#N)c3cc(-c4cc(O)cc5ccccc45)ccc3n2)C1.C=CC(=O)N1CC(c2nc(NCC(=O)N3CC(N(C)C)C3)c3cc(-c4cc(O)cc5ccccc45)ccc3n2)C1.

What is the InChIKey of 1-[3-[4-[[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]amino]-6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one;3-[2-(dimethylamino)ethyl]-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)quinazoline-4-carbonitrile;3-(1-methylazetidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one?

The InChIKey is HIEHGPANBQRJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3.C27H28N6O2.C27H30N6O2.C25H18N4O2/c1-4-28(39)36-15-21(16-36)30-33-27-10-9-20(25-13-23(38)11-19-7-5-6-8-24(19)25)12-26(27)31(34-30)32-14-29(40)37-17-22(18-37)35(2)3;1-4-25(34)32-12-17(13-32)9-24-29-22-8-6-18(26-16(2)5-7-23-21(26)11-28-30-23)10-20(22)27(35)33(24)19-14-31(3)15-19;1-5-25(34)32-15-18(16-32)12-24-29-22-9-7-19(13-20(22)27(35)33(24)11-10-31(3)4)26-17(2)6-8-23-21(26)14-28-30-23;1-2-24(31)29-13-17(14-29)25-27-22-8-7-16(10-21(22)23(12-26)28-25)20-11-18(30)9-15-5-3-4-6-19(15)20/h4-13,21-22,38H,1,14-18H2,2-3H3,(H,32,33,34);4-8,10-11,17,19H,1,9,12-15H2,2-3H3,(H,28,30);5-9,13-14,18H,1,10-12,15-16H2,2-4H3,(H,28,30);2-11,17,30H,1,13-14H2.

What are the key properties of 1-[3-[4-[[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]amino]-6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one;3-[2-(dimethylamino)ethyl]-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)quinazoline-4-carbonitrile;3-(1-methylazetidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one?

1-[3-[4-[[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]amino]-6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one;3-[2-(dimethylamino)ethyl]-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)quinazoline-4-carbonitrile;3-(1-methylazetidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one has a molecular weight of 1882.22 g/mol, XLogP of 13.51, 22 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]amino]-6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one;3-[2-(dimethylamino)ethyl]-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one;6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)quinazoline-4-carbonitrile;3-(1-methylazetidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-2-[(1-prop-2-enoylazetidin-3-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 158486627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).