6-(4-tert-butylphenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one

C30H37N5O2 — CID 135381386

IUPAC6-(4-tert-butylphenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccc(C(C)(C)C)cc4)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C30H37N5O2/c1-7-35(8-2)17-18-37-25-15-13-24(14-16-25)32-29-31-20-22-19-26(28(36)34(6)27(22)33-29)21-9-11-23(12-10-21)30(3,4)5/h9-16,19-20H,7-8,17-18H2,1-6H3,(H,31,32,33)
InChIKeyLXFRLBOLLMEJTK-UHFFFAOYSA-N
MW499.66 g/mol
LogP5.76
Rot. Bonds9

About 6-(4-tert-butylphenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one

6-(4-tert-butylphenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 135381386) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID135381386
Molecular FormulaC30H37N5O2
Molecular Weight499.66 g/mol
Exact Mass499.29
IUPAC Name6-(4-tert-butylphenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccc(C(C)(C)C)cc4)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C30H37N5O2/c1-7-35(8-2)17-18-37-25-15-13-24(14-16-25)32-29-31-20-22-19-26(28(36)34(6)27(22)33-29)21-9-11-23(12-10-21)30(3,4)5/h9-16,19-20H,7-8,17-18H2,1-6H3,(H,31,32,33)
InChIKeyLXFRLBOLLMEJTK-UHFFFAOYSA-N
XLogP5.76
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(4-tert-butylphenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 135381386) is 6-(4-tert-butylphenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(4-tert-butylphenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(4-tert-butylphenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one is CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccc(C(C)(C)C)cc4)c(=O)n(C)c3n2)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is LXFRLBOLLMEJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-7-35(8-2)17-18-37-25-15-13-24(14-16-25)32-29-31-20-22-19-26(28(36)34(6)27(22)33-29)21-9-11-23(12-10-21)30(3,4)5/h9-16,19-20H,7-8,17-18H2,1-6H3,(H,31,32,33).
What are the key properties of 6-(4-tert-butylphenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
6-(4-tert-butylphenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 499.66 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-2-[4-[2-(diethylamino)ethoxy]anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 135381386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).