7-[(2-acetyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-amino-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one

C25H23Cl2N7O2 — CID 68653777

IUPAC7-[(2-acetyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-amino-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one
SMILESCC(=O)N1C(C)Cc2cc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)ccc2C1C
InChIInChI=1S/C25H23Cl2N7O2/c1-12-9-15-10-16(7-8-17(15)13(2)33(12)14(3)35)30-24-29-11-18-22(28)34(25(36)32-23(18)31-24)21-19(26)5-4-6-20(21)27/h4-8,10-13H,9,28H2,1-3H3,(H,30,31,32,36)
InChIKeyNXTQWGPHXUXOIR-UHFFFAOYSA-N
MW524.41 g/mol
LogP4.66
Rot. Bonds3

About 7-[(2-acetyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-amino-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one

7-[(2-acetyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-amino-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 68653777) has the molecular formula C25H23Cl2N7O2 and a molecular weight of 524.41 g/mol. Its IUPAC name is 7-[(2-acetyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-amino-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-[(2-acetyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-amino-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one
PubChem CID68653777
Molecular FormulaC25H23Cl2N7O2
Molecular Weight524.41 g/mol
Exact Mass523.13
IUPAC Name7-[(2-acetyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-amino-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one
SMILESCC(=O)N1C(C)Cc2cc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)ccc2C1C
InChIInChI=1S/C25H23Cl2N7O2/c1-12-9-15-10-16(7-8-17(15)13(2)33(12)14(3)35)30-24-29-11-18-22(28)34(25(36)32-23(18)31-24)21-19(26)5-4-6-20(21)27/h4-8,10-13H,9,28H2,1-3H3,(H,30,31,32,36)
InChIKeyNXTQWGPHXUXOIR-UHFFFAOYSA-N
XLogP4.66
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.41
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[(2-acetyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-amino-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one with MolForge

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Related Compounds

4-amino-3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimido[4,5-d]pyrimidin-2-one
CID 58289970
4-amino-3-(2,6-dichlorophenyl)-7-[[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]pyrimido[4,5-d]pyrimidin-2-one
CID 25164715
4-amino-3-(2,6-dichlorophenyl)-7-[[8-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]pyrimido[4,5-d]pyrimidin-2-one
CID 58289856
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
bis(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);heptahydrate;tetrahydrochloride
CID 44595897
4-amino-3-(2,6-dichlorophenyl)-7-[(2-ethyl-1,1-dimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimido[4,5-d]pyrimidin-2-one
CID 58289800
4-amino-3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrimido[4,5-d]pyrimidin-2-one
CID 58455452
4-amino-3-(2,6-dichlorophenyl)-7-[4-(4-ethanimidoylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one
CID 58455517
4-amino-3-(2,6-dichlorophenyl)-7-[4-[(dimethylamino)methyl]anilino]pyrimido[4,5-d]pyrimidin-2-one
CID 46233964
4-amino-3-(2,6-dichlorophenyl)-7-(4-morpholin-4-ylsulfonylanilino)pyrimido[4,5-d]pyrimidin-2-one
CID 58455491
4-amino-3-(2,6-dichlorophenyl)-7-[3-[3-(dimethylamino)propoxy]-4-methylanilino]pyrimido[4,5-d]pyrimidin-2-one
CID 58455471
4-amino-3-(2,6-dichlorophenyl)-7-[4-[2-(1-methylazetidin-2-yl)ethoxy]anilino]pyrimido[4,5-d]pyrimidin-2-one
CID 58455455

Frequently Asked Questions

What is the IUPAC name of 7-[(2-acetyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-amino-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-[(2-acetyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-amino-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one (CID 68653777) is 7-[(2-acetyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-amino-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-[(2-acetyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-amino-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-[(2-acetyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-amino-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one is CC(=O)N1C(C)Cc2cc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)ccc2C1C.
What is the InChIKey of 7-[(2-acetyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-amino-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is NXTQWGPHXUXOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N7O2/c1-12-9-15-10-16(7-8-17(15)13(2)33(12)14(3)35)30-24-29-11-18-22(28)34(25(36)32-23(18)31-24)21-19(26)5-4-6-20(21)27/h4-8,10-13H,9,28H2,1-3H3,(H,30,31,32,36).
What are the key properties of 7-[(2-acetyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-amino-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one?
7-[(2-acetyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-amino-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 524.41 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-acetyl-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-amino-3-(2,6-dichlorophenyl)pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 68653777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).