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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Related Compounds

6-(2,6-Dichlorophenyl)-2-((4-(2-(diethylamino)ethoxy)phenyl)amino)-8-methylpyrido(2,3-d)pyrimidin-7(8H)-one
CID 5311382
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 58
CID 5330244
N-cyclopropyl-3-oxo-N-(4-(pyrimidin-4-ylcarbamoyl)benzyl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carboxamide
CID 146676966
6-(2,6-dichlorophenyl)-2-({3-[2-(diethylamino)ethoxy]phenyl}amino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327908
6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-ethyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327909
6-(2,6-dichlorophenyl)-2-[(2-methoxyphenyl)amino]-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327894
6-(2,6-Dichlorophenyl)-2-(4-methoxyphenylamino)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327896
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 53
CID 5327899
2-[4-(2-Aminoethoxy)anilino]-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 5327904
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 67
CID 5327913
Pyrido[2,3-d]pyrimidin-7-one deriv. 28
CID 5328641
2-(4-(2-diethylaminoethoxy)phenylamino)-8-ethyl-6-phenyl-8H-pyrido(2,3-d)pyrimidin-7-one
CID 5328650

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).