4-amino-3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrimido[4,5-d]pyrimidin-2-one

C24H23Cl2N7O2 — CID 58455452

IUPAC4-amino-3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrimido[4,5-d]pyrimidin-2-one
SMILESCN1CCC(Oc2ccc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)cc2)CC1
InChIInChI=1S/C24H23Cl2N7O2/c1-32-11-9-16(10-12-32)35-15-7-5-14(6-8-15)29-23-28-13-17-21(27)33(24(34)31-22(17)30-23)20-18(25)3-2-4-19(20)26/h2-8,13,16H,9-12,27H2,1H3,(H,29,30,31,34)
InChIKeyWLYHCQRHHKBHEU-UHFFFAOYSA-N
MW512.40 g/mol
LogP4.28
Rot. Bonds5

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

4-amino-3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 58455452) 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-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrimido[4,5-d]pyrimidin-2-one
PubChem CID58455452
Molecular FormulaC24H23Cl2N7O2
Molecular Weight512.40 g/mol
Exact Mass511.13
IUPAC Name4-amino-3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrimido[4,5-d]pyrimidin-2-one
SMILESCN1CCC(Oc2ccc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)cc2)CC1
InChIInChI=1S/C24H23Cl2N7O2/c1-32-11-9-16(10-12-32)35-15-7-5-14(6-8-15)29-23-28-13-17-21(27)33(24(34)31-22(17)30-23)20-18(25)3-2-4-19(20)26/h2-8,13,16H,9-12,27H2,1H3,(H,29,30,31,34)
InChIKeyWLYHCQRHHKBHEU-UHFFFAOYSA-N
XLogP4.28
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one;hydrate
CID 44595896
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
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
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-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimido[4,5-d]pyrimidin-2-one
CID 58289970
4-amino-3-(2,6-dichlorophenyl)-7-[4-(4-ethanimidoylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one
CID 58455517
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-[(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-[2-(dimethylamino)ethyl]pyrazol-4-yl]anilino]pyrimido[4,5-d]pyrimidin-2-one
CID 46234137

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 4-amino-3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrimido[4,5-d]pyrimidin-2-one (CID 58455452) is 4-amino-3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 4-amino-3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 4-amino-3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrimido[4,5-d]pyrimidin-2-one is CN1CCC(Oc2ccc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)cc2)CC1.
What is the InChIKey of 4-amino-3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is WLYHCQRHHKBHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N7O2/c1-32-11-9-16(10-12-32)35-15-7-5-14(6-8-15)29-23-28-13-17-21(27)33(24(34)31-22(17)30-23)20-18(25)3-2-4-19(20)26/h2-8,13,16H,9-12,27H2,1H3,(H,29,30,31,34).
What are the key properties of 4-amino-3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrimido[4,5-d]pyrimidin-2-one?
4-amino-3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 512.40 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2,6-dichlorophenyl)-7-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 58455452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).