6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide

C92H76N28O12 — CID 159655610

About 6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide

6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide (PubChem CID 159655610) has the molecular formula C92H76N28O12 and a molecular weight of 1765.80 g/mol. Its IUPAC name is 6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide
• PubChem CID: 159655610
• Molecular Formula: C92H76N28O12
• Molecular Weight: 1765.80 g/mol
• Exact Mass: 1764.62
• IUPAC Name: 6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide
• SMILES: C=CC(=O)N1CC(c2nc(C#N)c3c(=O)n(-c4c(C)ccc5[nH]ncc45)c(C)nc3n2)C1.C=CC(=O)N1CC(c2nc(C#N)c3c(=O)n(-c4cc(O)cc5ccccc45)c(C)nc3n2)C1.C=CC(=O)N1CC(c2nc(C(N)=O)c3c(=O)n(-c4c(C)ccc5[nH]ncc45)c(C)nc3n2)C1.C=CC(=O)N1CC(c2nc(C(N)=O)c3c(=O)n(-c4cc(O)cc5ccccc45)c(C)nc3n2)C1
• InChI: InChI=1S/C24H20N6O4.C24H18N6O3.C22H20N8O3.C22H18N8O2/c1-3-18(32)29-10-14(11-29)22-27-20(21(25)33)19-23(28-22)26-12(2)30(24(19)34)17-9-15(31)8-13-6-4-5-7-16(13)17;1-3-20(32)29-11-15(12-29)22-27-18(10-25)21-23(28-22)26-13(2)30(24(21)33)19-9-16(31)8-14-6-4-5-7-17(14)19;1-4-15(31)29-8-12(9-29)20-26-17(19(23)32)16-21(27-20)25-11(3)30(22(16)33)18-10(2)5-6-14-13(18)7-24-28-14;1-4-17(31)29-9-13(10-29)20-26-16(7-23)18-21(27-20)25-12(3)30(22(18)32)19-11(2)5-6-15-14(19)8-24-28-15/h3-9,14,31H,1,10-11H2,2H3,(H2,25,33);3-9,15,31H,1,11-12H2,2H3;4-7,12H,1,8-9H2,2-3H3,(H2,23,32)(H,24,28);4-6,8,13H,1,9-10H2,2-3H3,(H,24,28)
• InChIKey: MSDBYVMHVVDZLE-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 555.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 14
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1765.80
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide?

The IUPAC name of 6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide (CID 159655610) is 6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide?

The canonical SMILES for 6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide is C=CC(=O)N1CC(c2nc(C#N)c3c(=O)n(-c4c(C)ccc5[nH]ncc45)c(C)nc3n2)C1.C=CC(=O)N1CC(c2nc(C#N)c3c(=O)n(-c4cc(O)cc5ccccc45)c(C)nc3n2)C1.C=CC(=O)N1CC(c2nc(C(N)=O)c3c(=O)n(-c4c(C)ccc5[nH]ncc45)c(C)nc3n2)C1.C=CC(=O)N1CC(c2nc(C(N)=O)c3c(=O)n(-c4cc(O)cc5ccccc45)c(C)nc3n2)C1.

What is the InChIKey of 6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide?

The InChIKey is MSDBYVMHVVDZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O4.C24H18N6O3.C22H20N8O3.C22H18N8O2/c1-3-18(32)29-10-14(11-29)22-27-20(21(25)33)19-23(28-22)26-12(2)30(24(19)34)17-9-15(31)8-13-6-4-5-7-16(13)17;1-3-20(32)29-11-15(12-29)22-27-18(10-25)21-23(28-22)26-13(2)30(24(21)33)19-9-16(31)8-14-6-4-5-7-17(14)19;1-4-15(31)29-8-12(9-29)20-26-17(19(23)32)16-21(27-20)25-11(3)30(22(16)33)18-10(2)5-6-14-13(18)7-24-28-14;1-4-17(31)29-9-13(10-29)20-26-16(7-23)18-21(27-20)25-12(3)30(22(18)32)19-11(2)5-6-15-14(19)8-24-28-15/h3-9,14,31H,1,10-11H2,2H3,(H2,25,33);3-9,15,31H,1,11-12H2,2H3;4-7,12H,1,8-9H2,2-3H3,(H2,23,32)(H,24,28);4-6,8,13H,1,9-10H2,2-3H3,(H,24,28).

What are the key properties of 6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide?

6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide has a molecular weight of 1765.80 g/mol, XLogP of 6.41, 14 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;6-(3-hydroxynaphthalen-1-yl)-7-methyl-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carbonitrile;7-methyl-6-(5-methyl-1H-indazol-4-yl)-5-oxo-2-(1-prop-2-enoylazetidin-3-yl)pyrimido[4,5-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 159655610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).