6-(2,6-dichlorophenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one

C26H26Cl2N6O — CID 86297398

IUPAC6-(2,6-dichlorophenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one
SMILESCC(C)N1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)ccc4n3)cc2)CC1
InChIInChI=1S/C26H26Cl2N6O/c1-17(2)32-12-14-33(15-13-32)19-8-6-18(7-9-19)30-26-29-16-20-23(31-26)10-11-34(25(20)35)24-21(27)4-3-5-22(24)28/h3-11,16-17H,12-15H2,1-2H3,(H,29,30,31)
InChIKeyXYGHHOLKBZVZNC-UHFFFAOYSA-N
MW509.44 g/mol
LogP5.36
Rot. Bonds5

About 6-(2,6-dichlorophenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one

6-(2,6-dichlorophenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one (PubChem CID 86297398) has the molecular formula C26H26Cl2N6O and a molecular weight of 509.44 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one
PubChem CID86297398
Molecular FormulaC26H26Cl2N6O
Molecular Weight509.44 g/mol
Exact Mass508.15
IUPAC Name6-(2,6-dichlorophenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one
SMILESCC(C)N1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)ccc4n3)cc2)CC1
InChIInChI=1S/C26H26Cl2N6O/c1-17(2)32-12-14-33(15-13-32)19-8-6-18(7-9-19)30-26-29-16-20-23(31-26)10-11-34(25(20)35)24-21(27)4-3-5-22(24)28/h3-11,16-17H,12-15H2,1-2H3,(H,29,30,31)
InChIKeyXYGHHOLKBZVZNC-UHFFFAOYSA-N
XLogP5.36
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one (CID 86297398) is 6-(2,6-dichlorophenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one is CC(C)N1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)ccc4n3)cc2)CC1.
What is the InChIKey of 6-(2,6-dichlorophenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is XYGHHOLKBZVZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O/c1-17(2)32-12-14-33(15-13-32)19-8-6-18(7-9-19)30-26-29-16-20-23(31-26)10-11-34(25(20)35)24-21(27)4-3-5-22(24)28/h3-11,16-17H,12-15H2,1-2H3,(H,29,30,31).
What are the key properties of 6-(2,6-dichlorophenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one?
6-(2,6-dichlorophenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 509.44 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 86297398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).