6-(2,6-dichlorophenyl)-8-(2-hydroxy-2-methylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one

C28H30Cl2N6O2 — CID 71555274

IUPAC6-(2,6-dichlorophenyl)-8-(2-hydroxy-2-methylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(CC(C)(C)O)c4n3)cc2)CC1
InChIInChI=1S/C28H30Cl2N6O2/c1-28(2,38)17-36-16-21(24-22(29)5-4-6-23(24)30)25(37)20-15-31-27(33-26(20)36)32-18-7-9-19(10-8-18)35-13-11-34(3)12-14-35/h4-10,15-16,38H,11-14,17H2,1-3H3,(H,31,32,33)
InChIKeyUSHVAFZIKXYYIM-UHFFFAOYSA-N
MW553.49 g/mol
LogP5.03
Rot. Bonds6

About 6-(2,6-dichlorophenyl)-8-(2-hydroxy-2-methylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one

6-(2,6-dichlorophenyl)-8-(2-hydroxy-2-methylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one (PubChem CID 71555274) has the molecular formula C28H30Cl2N6O2 and a molecular weight of 553.49 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-8-(2-hydroxy-2-methylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-8-(2-hydroxy-2-methylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
PubChem CID71555274
Molecular FormulaC28H30Cl2N6O2
Molecular Weight553.49 g/mol
Exact Mass552.18
IUPAC Name6-(2,6-dichlorophenyl)-8-(2-hydroxy-2-methylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(CC(C)(C)O)c4n3)cc2)CC1
InChIInChI=1S/C28H30Cl2N6O2/c1-28(2,38)17-36-16-21(24-22(29)5-4-6-23(24)30)25(37)20-15-31-27(33-26(20)36)32-18-7-9-19(10-8-18)35-13-11-34(3)12-14-35/h4-10,15-16,38H,11-14,17H2,1-3H3,(H,31,32,33)
InChIKeyUSHVAFZIKXYYIM-UHFFFAOYSA-N
XLogP5.03
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 55.03
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

6-(2,6-dichlorophenyl)-8-methyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327885
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 39
CID 5327886
6-(2,6-Dichlorophenyl)-8-methyl-2-(pyridin-3-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327887
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 42
CID 5327889
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 43
CID 5327890
2-[(4-chlorophenyl)amino]-6-(2,6-dichlorophenyl)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327891
6-(2,6-dichlorophenyl)-8-methyl-2-[(4-methylphenyl)amino]-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327893
3-(2,6-Dichlorophenyl)-1-methyl-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328720
3-(2,6-Dichlorophenyl)-1-methyl-7-{[4-(morpholin-4-yl)phenyl]amino}-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328721
PD-173952
CID 5328733
5-[(2-methylphenyl)carbonyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 11974957
[4-Amino-2-[4-(4-methylpiperazin-1-yl)phenylamino]pyrimidin-5-yl](3-fluorophenyl)methanone
CID 11975201

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-8-(2-hydroxy-2-methylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-8-(2-hydroxy-2-methylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one (CID 71555274) is 6-(2,6-dichlorophenyl)-8-(2-hydroxy-2-methylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-8-(2-hydroxy-2-methylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-8-(2-hydroxy-2-methylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one is CN1CCN(c2ccc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(CC(C)(C)O)c4n3)cc2)CC1.
What is the InChIKey of 6-(2,6-dichlorophenyl)-8-(2-hydroxy-2-methylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one?
The InChIKey is USHVAFZIKXYYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N6O2/c1-28(2,38)17-36-16-21(24-22(29)5-4-6-23(24)30)25(37)20-15-31-27(33-26(20)36)32-18-7-9-19(10-8-18)35-13-11-34(3)12-14-35/h4-10,15-16,38H,11-14,17H2,1-3H3,(H,31,32,33).
What are the key properties of 6-(2,6-dichlorophenyl)-8-(2-hydroxy-2-methylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one?
6-(2,6-dichlorophenyl)-8-(2-hydroxy-2-methylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 553.49 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-8-(2-hydroxy-2-methylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 71555274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).