4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid

C25H24Cl2FN7O4 — CID 122652814

IUPAC4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESCN1CN(c2c(Cl)cccc2Cl)C(=O)c2cnc(Nc3ccc(N4CCN(C(=O)O)C(CO)C4)c(F)c3)nc21
InChIInChI=1S/C25H24Cl2FN7O4/c1-32-13-35(21-17(26)3-2-4-18(21)27)23(37)16-10-29-24(31-22(16)32)30-14-5-6-20(19(28)9-14)33-7-8-34(25(38)39)15(11-33)12-36/h2-6,9-10,15,36H,7-8,11-13H2,1H3,(H,38,39)(H,29,30,31)
InChIKeyKXHISUAVQRJKIU-UHFFFAOYSA-N
MW576.42 g/mol
LogP3.88
Rot. Bonds5

About 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid

4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid (PubChem CID 122652814) has the molecular formula C25H24Cl2FN7O4 and a molecular weight of 576.42 g/mol. Its IUPAC name is 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
PubChem CID122652814
Molecular FormulaC25H24Cl2FN7O4
Molecular Weight576.42 g/mol
Exact Mass575.13
IUPAC Name4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESCN1CN(c2c(Cl)cccc2Cl)C(=O)c2cnc(Nc3ccc(N4CCN(C(=O)O)C(CO)C4)c(F)c3)nc21
InChIInChI=1S/C25H24Cl2FN7O4/c1-32-13-35(21-17(26)3-2-4-18(21)27)23(37)16-10-29-24(31-22(16)32)30-14-5-6-20(19(28)9-14)33-7-8-34(25(38)39)15(11-33)12-36/h2-6,9-10,15,36H,7-8,11-13H2,1H3,(H,38,39)(H,29,30,31)
InChIKeyKXHISUAVQRJKIU-UHFFFAOYSA-N
XLogP3.88
TPSA125.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.42
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid with MolForge

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Related Compounds

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)-2-[4-(4,4-difluoropiperidin-1-yl)-3-(methylaminomethyl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189347
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
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-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189161
6-(2-chloro-6-methylphenyl)-2-[3-(hydroxymethyl)-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 144866990
tert-butyl (2R)-4-[4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]oxazin-7-yl]amino]-2-fluorophenyl]-2-methylpiperazine-1-carboxylate
CID 138531657
6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 122652720
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
4-[4-[[6-(2-chloro-6-methylphenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 122652796
6-(2,6-dichlorophenyl)-8-methyl-2-[4-[2-(methylamino)ethoxy]anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189116
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 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid (CID 122652814) is 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid is CN1CN(c2c(Cl)cccc2Cl)C(=O)c2cnc(Nc3ccc(N4CCN(C(=O)O)C(CO)C4)c(F)c3)nc21.
What is the InChIKey of 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid?
The InChIKey is KXHISUAVQRJKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN7O4/c1-32-13-35(21-17(26)3-2-4-18(21)27)23(37)16-10-29-24(31-22(16)32)30-14-5-6-20(19(28)9-14)33-7-8-34(25(38)39)15(11-33)12-36/h2-6,9-10,15,36H,7-8,11-13H2,1H3,(H,38,39)(H,29,30,31).
What are the key properties of 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid?
4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid has a molecular weight of 576.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]-2-fluorophenyl]-2-(hydroxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 122652814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).