4-[4-[[6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylic acid

C25H22Cl2N6O4 — CID 118898910

IUPAC4-[4-[[6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylic acid
SMILESCOc1cc(Nc2ncc3c(=O)n(-c4c(Cl)cccc4Cl)ccc3n2)ccc1N1CCN(C(=O)O)CC1
InChIInChI=1S/C25H22Cl2N6O4/c1-37-21-13-15(5-6-20(21)31-9-11-32(12-10-31)25(35)36)29-24-28-14-16-19(30-24)7-8-33(23(16)34)22-17(26)3-2-4-18(22)27/h2-8,13-14H,9-12H2,1H3,(H,35,36)(H,28,29,30)
InChIKeyVBPSUNKNZHBTFT-UHFFFAOYSA-N
MW541.40 g/mol
LogP4.64
Rot. Bonds5

About 4-[4-[[6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylic acid

4-[4-[[6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylic acid (PubChem CID 118898910) has the molecular formula C25H22Cl2N6O4 and a molecular weight of 541.40 g/mol. Its IUPAC name is 4-[4-[[6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylic acid
PubChem CID118898910
Molecular FormulaC25H22Cl2N6O4
Molecular Weight541.40 g/mol
Exact Mass540.11
IUPAC Name4-[4-[[6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylic acid
SMILESCOc1cc(Nc2ncc3c(=O)n(-c4c(Cl)cccc4Cl)ccc3n2)ccc1N1CCN(C(=O)O)CC1
InChIInChI=1S/C25H22Cl2N6O4/c1-37-21-13-15(5-6-20(21)31-9-11-32(12-10-31)25(35)36)29-24-28-14-16-19(30-24)7-8-33(23(16)34)22-17(26)3-2-4-18(22)27/h2-8,13-14H,9-12H2,1H3,(H,35,36)(H,28,29,30)
InChIKeyVBPSUNKNZHBTFT-UHFFFAOYSA-N
XLogP4.64
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.40
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 46213940
5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid
CID 169085574
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
7-(2-chloro-6-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[3,4-d]pyrimidin-8-one
CID 169085677
N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidin-2-amine
CID 141314522
9-(2,6-dimethylphenyl)-4-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11421633
3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 71713180
4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69070563
2-[2-[[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methyl-2-oxoacetamide
CID 87055100
tert-butyl 4-[2-chloro-4-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]phenyl]piperazine-1-carboxylate
CID 138521459
8-(1-adamantyl)-6-(2-chlorophenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 166628959
7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 72712893

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[[6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylic acid (CID 118898910) is 4-[4-[[6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylic acid is COc1cc(Nc2ncc3c(=O)n(-c4c(Cl)cccc4Cl)ccc3n2)ccc1N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[4-[[6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylic acid?
The InChIKey is VBPSUNKNZHBTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N6O4/c1-37-21-13-15(5-6-20(21)31-9-11-32(12-10-31)25(35)36)29-24-28-14-16-19(30-24)7-8-33(23(16)34)22-17(26)3-2-4-18(22)27/h2-8,13-14H,9-12H2,1H3,(H,35,36)(H,28,29,30).
What are the key properties of 4-[4-[[6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylic acid?
4-[4-[[6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylic acid has a molecular weight of 541.40 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]-2-methoxyphenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118898910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).