6-(2-chlorophenyl)-2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methoxyanilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one

C25H26ClN7O2 — CID 123836944

IUPAC6-(2-chlorophenyl)-2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methoxyanilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCOc1cc(Nc2ncc3c(n2)N(C)CN(c2ccccc2Cl)C3=O)ccc1N1CC2CC1CN2
InChIInChI=1S/C25H26ClN7O2/c1-31-14-33(20-6-4-3-5-19(20)26)24(34)18-12-28-25(30-23(18)31)29-15-7-8-21(22(10-15)35-2)32-13-16-9-17(32)11-27-16/h3-8,10,12,16-17,27H,9,11,13-14H2,1-2H3,(H,28,29,30)
InChIKeyKXLUAUGGJKBIJH-UHFFFAOYSA-N
MW491.98 g/mol
LogP3.49
Rot. Bonds5

About 6-(2-chlorophenyl)-2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methoxyanilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one

6-(2-chlorophenyl)-2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methoxyanilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 123836944) has the molecular formula C25H26ClN7O2 and a molecular weight of 491.98 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methoxyanilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-(2-chlorophenyl)-2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methoxyanilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID123836944
Molecular FormulaC25H26ClN7O2
Molecular Weight491.98 g/mol
Exact Mass491.18
IUPAC Name6-(2-chlorophenyl)-2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methoxyanilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCOc1cc(Nc2ncc3c(n2)N(C)CN(c2ccccc2Cl)C3=O)ccc1N1CC2CC1CN2
InChIInChI=1S/C25H26ClN7O2/c1-31-14-33(20-6-4-3-5-19(20)26)24(34)18-12-28-25(30-23(18)31)29-15-7-8-21(22(10-15)35-2)32-13-16-9-17(32)11-27-16/h3-8,10,12,16-17,27H,9,11,13-14H2,1-2H3,(H,28,29,30)
InChIKeyKXLUAUGGJKBIJH-UHFFFAOYSA-N
XLogP3.49
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(2-chlorophenyl)-2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methoxyanilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one with MolForge

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Related Compounds

2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 123720534
tert-butyl (1S,4S)-5-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652791
6-(2-chlorophenyl)-2-[4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189127
6-(2-chlorophenyl)-8-methyl-2-[4-(3-methylpiperazin-1-yl)anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 122652846
4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperidine-1-carboxylic acid
CID 118164442
6-(2,6-dichlorophenyl)-2-[3-(methoxymethyl)-4-(3-methylpiperazin-1-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 122652869
6-(2,6-dichlorophenyl)-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189161
6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 122652720
tert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2,5-dimethylpiperazine-1-carboxylate
CID 122652727
6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189116
6-(2-chlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118164450
6-(2,6-dichlorophenyl)-2-[4-[(3R)-3-(methoxymethyl)piperazin-1-yl]-3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189083

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methoxyanilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 6-(2-chlorophenyl)-2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methoxyanilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (CID 123836944) is 6-(2-chlorophenyl)-2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methoxyanilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 6-(2-chlorophenyl)-2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methoxyanilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 6-(2-chlorophenyl)-2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methoxyanilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is COc1cc(Nc2ncc3c(n2)N(C)CN(c2ccccc2Cl)C3=O)ccc1N1CC2CC1CN2.
What is the InChIKey of 6-(2-chlorophenyl)-2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methoxyanilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is KXLUAUGGJKBIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O2/c1-31-14-33(20-6-4-3-5-19(20)26)24(34)18-12-28-25(30-23(18)31)29-15-7-8-21(22(10-15)35-2)32-13-16-9-17(32)11-27-16/h3-8,10,12,16-17,27H,9,11,13-14H2,1-2H3,(H,28,29,30).
What are the key properties of 6-(2-chlorophenyl)-2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methoxyanilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
6-(2-chlorophenyl)-2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methoxyanilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 491.98 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methoxyanilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 123836944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).