4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one;hydrate

C24H23Cl2N7O2 — CID 44595896

About 4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one;hydrate

4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one;hydrate (PubChem CID 44595896) has the molecular formula C24H23Cl2N7O2 and a molecular weight of 512.40 g/mol. Its IUPAC name is 4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one;hydrate.

Molecular Properties

• Compound Name: 4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one;hydrate
• PubChem CID: 44595896
• Molecular Formula: C24H23Cl2N7O2
• Molecular Weight: 512.40 g/mol
• Exact Mass: 511.13
• IUPAC Name: 4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one;hydrate
• SMILES: CN1Cc2cc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)ccc2C2(CC2)C1.O
• InChI: InChI=1S/C24H21Cl2N7O.H2O/c1-32-11-13-9-14(5-6-16(13)24(12-32)7-8-24)29-22-28-10-15-20(27)33(23(34)31-21(15)30-22)19-17(25)3-2-4-18(19)26;/h2-6,9-10H,7-8,11-12,27H2,1H3,(H,29,30,31,34);1H2
• InChIKey: XFEWCRCHMPOHEH-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 133.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.40
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one;hydrate?

The IUPAC name of 4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one;hydrate (CID 44595896) is 4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one;hydrate.

What is the SMILES notation for 4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one;hydrate?

The canonical SMILES for 4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one;hydrate is CN1Cc2cc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)ccc2C2(CC2)C1.O.

What is the InChIKey of 4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one;hydrate?

The InChIKey is XFEWCRCHMPOHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N7O.H2O/c1-32-11-13-9-14(5-6-16(13)24(12-32)7-8-24)29-22-28-10-15-20(27)33(23(34)31-21(15)30-22)19-17(25)3-2-4-18(19)26;/h2-6,9-10H,7-8,11-12,27H2,1H3,(H,29,30,31,34);1H2.

What are the key properties of 4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one;hydrate?

4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one;hydrate has a molecular weight of 512.40 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one;hydrate is sourced from PubChem (CID 44595896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).