N-[3-[3-cyclobutyl-5-(4-ethyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]acetamide

C28H28FN5O4 — CID 143152708

IUPACN-[3-[3-cyclobutyl-5-(4-ethyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]acetamide
SMILESCCc1ccc(Nc2cc(=O)n(C)c3c2c(=O)n(C2CCC2)c(=O)n3-c2cccc(NC(C)=O)c2)c(F)c1
InChIInChI=1S/C28H28FN5O4/c1-4-17-11-12-22(21(29)13-17)31-23-15-24(36)32(3)26-25(23)27(37)34(19-8-6-9-19)28(38)33(26)20-10-5-7-18(14-20)30-16(2)35/h5,7,10-15,19,31H,4,6,8-9H2,1-3H3,(H,30,35)
InChIKeyZZHPEIAWZMMPOY-UHFFFAOYSA-N
MW517.56 g/mol
LogP3.98
Rot. Bonds6

About N-[3-[3-cyclobutyl-5-(4-ethyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]acetamide

N-[3-[3-cyclobutyl-5-(4-ethyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]acetamide (PubChem CID 143152708) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is N-[3-[3-cyclobutyl-5-(4-ethyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-cyclobutyl-5-(4-ethyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]acetamide
PubChem CID143152708
Molecular FormulaC28H28FN5O4
Molecular Weight517.56 g/mol
Exact Mass517.21
IUPAC NameN-[3-[3-cyclobutyl-5-(4-ethyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]acetamide
SMILESCCc1ccc(Nc2cc(=O)n(C)c3c2c(=O)n(C2CCC2)c(=O)n3-c2cccc(NC(C)=O)c2)c(F)c1
InChIInChI=1S/C28H28FN5O4/c1-4-17-11-12-22(21(29)13-17)31-23-15-24(36)32(3)26-25(23)27(37)34(19-8-6-9-19)28(38)33(26)20-10-5-7-18(14-20)30-16(2)35/h5,7,10-15,19,31H,4,6,8-9H2,1-3H3,(H,30,35)
InChIKeyZZHPEIAWZMMPOY-UHFFFAOYSA-N
XLogP3.98
TPSA107.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyclobutyl-5-(4-ethyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-cyclobutyl-5-(4-ethyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]acetamide (CID 143152708) is N-[3-[3-cyclobutyl-5-(4-ethyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-cyclobutyl-5-(4-ethyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-cyclobutyl-5-(4-ethyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]acetamide is CCc1ccc(Nc2cc(=O)n(C)c3c2c(=O)n(C2CCC2)c(=O)n3-c2cccc(NC(C)=O)c2)c(F)c1.
What is the InChIKey of N-[3-[3-cyclobutyl-5-(4-ethyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]acetamide?
The InChIKey is ZZHPEIAWZMMPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O4/c1-4-17-11-12-22(21(29)13-17)31-23-15-24(36)32(3)26-25(23)27(37)34(19-8-6-9-19)28(38)33(26)20-10-5-7-18(14-20)30-16(2)35/h5,7,10-15,19,31H,4,6,8-9H2,1-3H3,(H,30,35).
What are the key properties of N-[3-[3-cyclobutyl-5-(4-ethyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]acetamide?
N-[3-[3-cyclobutyl-5-(4-ethyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]acetamide has a molecular weight of 517.56 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-cyclobutyl-5-(4-ethyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 143152708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).