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

C25H25Cl2N7O — CID 58289800

IUPAC4-amino-3-(2,6-dichlorophenyl)-7-[(2-ethyl-1,1-dimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN1CCc2cc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)ccc2C1(C)C
InChIInChI=1S/C25H25Cl2N7O/c1-4-33-11-10-14-12-15(8-9-17(14)25(33,2)3)30-23-29-13-16-21(28)34(24(35)32-22(16)31-23)20-18(26)6-5-7-19(20)27/h5-9,12-13H,4,10-11,28H2,1-3H3,(H,30,31,32,35)
InChIKeyIAERBMVITIZJQH-UHFFFAOYSA-N
MW510.43 g/mol
LogP4.92
Rot. Bonds4

About 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

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 (PubChem CID 58289800) has the molecular formula C25H25Cl2N7O and a molecular weight of 510.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-amino-3-(2,6-dichlorophenyl)-7-[(2-ethyl-1,1-dimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimido[4,5-d]pyrimidin-2-one
PubChem CID58289800
Molecular FormulaC25H25Cl2N7O
Molecular Weight510.43 g/mol
Exact Mass509.15
IUPAC Name4-amino-3-(2,6-dichlorophenyl)-7-[(2-ethyl-1,1-dimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN1CCc2cc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)ccc2C1(C)C
InChIInChI=1S/C25H25Cl2N7O/c1-4-33-11-10-14-12-15(8-9-17(14)25(33,2)3)30-23-29-13-16-21(28)34(24(35)32-22(16)31-23)20-18(26)6-5-7-19(20)27/h5-9,12-13H,4,10-11,28H2,1-3H3,(H,30,31,32,35)
InChIKeyIAERBMVITIZJQH-UHFFFAOYSA-N
XLogP4.92
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.43
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-(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-[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
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
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-[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
4-amino-3-(2-chloro-4-fluorophenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one
CID 58289876

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCc2cc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)ccc2C1(C)C.
What is the InChIKey of 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?
The InChIKey is IAERBMVITIZJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N7O/c1-4-33-11-10-14-12-15(8-9-17(14)25(33,2)3)30-23-29-13-16-21(28)34(24(35)32-22(16)31-23)20-18(26)6-5-7-19(20)27/h5-9,12-13H,4,10-11,28H2,1-3H3,(H,30,31,32,35).
What are the key properties of 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?
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 has a molecular weight of 510.43 g/mol, XLogP of 4.92, 4 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-ethyl-1,1-dimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 58289800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).