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

C22H19ClFN7O — CID 58289876

IUPAC4-amino-3-(2-chloro-4-fluorophenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one
SMILESCN1CCc2ccc(Nc3ncc4c(N)n(-c5ccc(F)cc5Cl)c(=O)nc4n3)cc2C1
InChIInChI=1S/C22H19ClFN7O/c1-30-7-6-12-2-4-15(8-13(12)11-30)27-21-26-10-16-19(25)31(22(32)29-20(16)28-21)18-5-3-14(24)9-17(18)23/h2-5,8-10H,6-7,11,25H2,1H3,(H,27,28,29,32)
InChIKeyLSDRRWWRDACCNK-UHFFFAOYSA-N
MW451.89 g/mol
LogP3.28
Rot. Bonds3

About 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

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 (PubChem CID 58289876) has the molecular formula C22H19ClFN7O and a molecular weight of 451.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-amino-3-(2-chloro-4-fluorophenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one
PubChem CID58289876
Molecular FormulaC22H19ClFN7O
Molecular Weight451.89 g/mol
Exact Mass451.13
IUPAC Name4-amino-3-(2-chloro-4-fluorophenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one
SMILESCN1CCc2ccc(Nc3ncc4c(N)n(-c5ccc(F)cc5Cl)c(=O)nc4n3)cc2C1
InChIInChI=1S/C22H19ClFN7O/c1-30-7-6-12-2-4-15(8-13(12)11-30)27-21-26-10-16-19(25)31(22(32)29-20(16)28-21)18-5-3-14(24)9-17(18)23/h2-5,8-10H,6-7,11,25H2,1H3,(H,27,28,29,32)
InChIKeyLSDRRWWRDACCNK-UHFFFAOYSA-N
XLogP3.28
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

4-amino-3-(2-methoxyphenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one
CID 58289867
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-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimido[4,5-d]pyrimidin-2-one
CID 58289970
3-(2,6-dichlorophenyl)-1-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 58289952
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-[[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
6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one
CID 46893372
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCc2ccc(Nc3ncc4c(N)n(-c5ccc(F)cc5Cl)c(=O)nc4n3)cc2C1.
What is the InChIKey of 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?
The InChIKey is LSDRRWWRDACCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN7O/c1-30-7-6-12-2-4-15(8-13(12)11-30)27-21-26-10-16-19(25)31(22(32)29-20(16)28-21)18-5-3-14(24)9-17(18)23/h2-5,8-10H,6-7,11,25H2,1H3,(H,27,28,29,32).
What are the key properties of 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?
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 has a molecular weight of 451.89 g/mol, XLogP of 3.28, 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-chloro-4-fluorophenyl)-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 58289876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).