4-amino-3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimido[4,5-d]pyrimidin-2-one

C21H17Cl2N7O — CID 58289970

IUPAC4-amino-3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimido[4,5-d]pyrimidin-2-one
SMILESNc1c2cnc(Nc3ccc4c(c3)CCNC4)nc2nc(=O)n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C21H17Cl2N7O/c22-15-2-1-3-16(23)17(15)30-18(24)14-10-26-20(28-19(14)29-21(30)31)27-13-5-4-12-9-25-7-6-11(12)8-13/h1-5,8,10,25H,6-7,9,24H2,(H,27,28,29,31)
InChIKeyULQADWJZPYGWKP-UHFFFAOYSA-N
MW454.32 g/mol
LogP3.45
Rot. Bonds3

About 4-amino-3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimido[4,5-d]pyrimidin-2-one

4-amino-3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 58289970) has the molecular formula C21H17Cl2N7O and a molecular weight of 454.32 g/mol. Its IUPAC name is 4-amino-3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimido[4,5-d]pyrimidin-2-one
PubChem CID58289970
Molecular FormulaC21H17Cl2N7O
Molecular Weight454.32 g/mol
Exact Mass453.09
IUPAC Name4-amino-3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimido[4,5-d]pyrimidin-2-one
SMILESNc1c2cnc(Nc3ccc4c(c3)CCNC4)nc2nc(=O)n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C21H17Cl2N7O/c22-15-2-1-3-16(23)17(15)30-18(24)14-10-26-20(28-19(14)29-21(30)31)27-13-5-4-12-9-25-7-6-11(12)8-13/h1-5,8,10,25H,6-7,9,24H2,(H,27,28,29,31)
InChIKeyULQADWJZPYGWKP-UHFFFAOYSA-N
XLogP3.45
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(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-[(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-[[8-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]amino]pyrimido[4,5-d]pyrimidin-2-one
CID 58289856
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-[(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-[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
6-(2,6-dichlorophenyl)-8-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimido[4,5-d]pyridazin-5-one
CID 71224163
4-amino-3-(2,6-dichlorophenyl)-7-[4-(4-ethanimidoylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one
CID 58455517

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 4-amino-3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimido[4,5-d]pyrimidin-2-one (CID 58289970) is 4-amino-3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 4-amino-3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 4-amino-3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimido[4,5-d]pyrimidin-2-one is Nc1c2cnc(Nc3ccc4c(c3)CCNC4)nc2nc(=O)n1-c1c(Cl)cccc1Cl.
What is the InChIKey of 4-amino-3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is ULQADWJZPYGWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N7O/c22-15-2-1-3-16(23)17(15)30-18(24)14-10-26-20(28-19(14)29-21(30)31)27-13-5-4-12-9-25-7-6-11(12)8-13/h1-5,8,10,25H,6-7,9,24H2,(H,27,28,29,31).
What are the key properties of 4-amino-3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimido[4,5-d]pyrimidin-2-one?
4-amino-3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 454.32 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2,6-dichlorophenyl)-7-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 58289970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).