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

C27H26Cl2N6O2 — CID 71555419

IUPAC6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxetan-3-yl)pyrido[2,3-d]pyrimidin-5-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(C5COC5)c4n3)cc2)CC1
InChIInChI=1S/C27H26Cl2N6O2/c1-33-9-11-34(12-10-33)18-7-5-17(6-8-18)31-27-30-13-20-25(36)21(24-22(28)3-2-4-23(24)29)14-35(26(20)32-27)19-15-37-16-19/h2-8,13-14,19H,9-12,15-16H2,1H3,(H,30,31,32)
InChIKeySMXRRJDAWALKLK-UHFFFAOYSA-N
MW537.45 g/mol
LogP4.83
Rot. Bonds5

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

6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxetan-3-yl)pyrido[2,3-d]pyrimidin-5-one (PubChem CID 71555419) has the molecular formula C27H26Cl2N6O2 and a molecular weight of 537.45 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxetan-3-yl)pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxetan-3-yl)pyrido[2,3-d]pyrimidin-5-one
PubChem CID71555419
Molecular FormulaC27H26Cl2N6O2
Molecular Weight537.45 g/mol
Exact Mass536.15
IUPAC Name6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxetan-3-yl)pyrido[2,3-d]pyrimidin-5-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(C5COC5)c4n3)cc2)CC1
InChIInChI=1S/C27H26Cl2N6O2/c1-33-9-11-34(12-10-33)18-7-5-17(6-8-18)31-27-30-13-20-25(36)21(24-22(28)3-2-4-23(24)29)14-35(26(20)32-27)19-15-37-16-19/h2-8,13-14,19H,9-12,15-16H2,1H3,(H,30,31,32)
InChIKeySMXRRJDAWALKLK-UHFFFAOYSA-N
XLogP4.83
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methylpiperazin-1-yl)anilino]-8-(oxetan-3-yl)pyrido[2,3-d]pyrimidin-5-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxetan-3-yl)pyrido[2,3-d]pyrimidin-5-one (CID 71555419) is 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxetan-3-yl)pyrido[2,3-d]pyrimidin-5-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxetan-3-yl)pyrido[2,3-d]pyrimidin-5-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxetan-3-yl)pyrido[2,3-d]pyrimidin-5-one is CN1CCN(c2ccc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(C5COC5)c4n3)cc2)CC1.
What is the InChIKey of 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxetan-3-yl)pyrido[2,3-d]pyrimidin-5-one?
The InChIKey is SMXRRJDAWALKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N6O2/c1-33-9-11-34(12-10-33)18-7-5-17(6-8-18)31-27-30-13-20-25(36)21(24-22(28)3-2-4-23(24)29)14-35(26(20)32-27)19-15-37-16-19/h2-8,13-14,19H,9-12,15-16H2,1H3,(H,30,31,32).
What are the key properties of 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxetan-3-yl)pyrido[2,3-d]pyrimidin-5-one?
6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxetan-3-yl)pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 537.45 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxetan-3-yl)pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 71555419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).