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N-acetyl-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide

C29H28FN5O5 — CID 126538316

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-acetyl-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
SMILESCC(=O)N(C(C)=O)c1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(C)cc4F)n(C)c(=O)c(C)c32)c1
InChIInChI=1S/C29H28FN5O5/c1-15-9-12-23(22(30)13-15)31-26-24-25(16(2)27(38)32(26)5)34(29(40)35(28(24)39)19-10-11-19)21-8-6-7-20(14-21)33(17(3)36)18(4)37/h6-9,12-14,19,31H,10-11H2,1-5H3
InChIKeyBTPOBWSYPQJAHW-UHFFFAOYSA-N
MW545.57 g/mol
LogP3.58
Rot. Bonds5

About N-acetyl-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide

N-acetyl-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (PubChem CID 126538316) has the molecular formula C29H28FN5O5 and a molecular weight of 545.57 g/mol. Its IUPAC name is N-acetyl-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-acetyl-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
PubChem CID126538316
Molecular FormulaC29H28FN5O5
Molecular Weight545.57 g/mol
Exact Mass545.21
IUPAC NameN-acetyl-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
SMILESCC(=O)N(C(C)=O)c1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(C)cc4F)n(C)c(=O)c(C)c32)c1
InChIInChI=1S/C29H28FN5O5/c1-15-9-12-23(22(30)13-15)31-26-24-25(16(2)27(38)32(26)5)34(29(40)35(28(24)39)19-10-11-19)21-8-6-7-20(14-21)33(17(3)36)18(4)37/h6-9,12-14,19,31H,10-11H2,1-5H3
InChIKeyBTPOBWSYPQJAHW-UHFFFAOYSA-N
XLogP3.58
TPSA115.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-acetyl-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?
The IUPAC name of N-acetyl-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (CID 126538316) is N-acetyl-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-acetyl-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-acetyl-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is CC(=O)N(C(C)=O)c1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(C)cc4F)n(C)c(=O)c(C)c32)c1.
What is the InChIKey of N-acetyl-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?
The InChIKey is BTPOBWSYPQJAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O5/c1-15-9-12-23(22(30)13-15)31-26-24-25(16(2)27(38)32(26)5)34(29(40)35(28(24)39)19-10-11-19)21-8-6-7-20(14-21)33(17(3)36)18(4)37/h6-9,12-14,19,31H,10-11H2,1-5H3.
What are the key properties of N-acetyl-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?
N-acetyl-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide has a molecular weight of 545.57 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 126538316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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