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

C26H24FN5O4 — CID 59717112

IUPACN-[3-[3-cyclopropyl-5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccccc4F)n(C)c(=O)c(C)c32)c1
InChIInChI=1S/C26H24FN5O4/c1-14-22-21(23(30(3)24(14)34)29-20-10-5-4-9-19(20)27)25(35)32(17-11-12-17)26(36)31(22)18-8-6-7-16(13-18)28-15(2)33/h4-10,13,17,29H,11-12H2,1-3H3,(H,28,33)
InChIKeyCWPDXKPCRXNWGL-UHFFFAOYSA-N
MW489.51 g/mol
LogP3.34
Rot. Bonds5

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

N-[3-[3-cyclopropyl-5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (PubChem CID 59717112) has the molecular formula C26H24FN5O4 and a molecular weight of 489.51 g/mol. Its IUPAC name is N-[3-[3-cyclopropyl-5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-cyclopropyl-5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
PubChem CID59717112
Molecular FormulaC26H24FN5O4
Molecular Weight489.51 g/mol
Exact Mass489.18
IUPAC NameN-[3-[3-cyclopropyl-5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccccc4F)n(C)c(=O)c(C)c32)c1
InChIInChI=1S/C26H24FN5O4/c1-14-22-21(23(30(3)24(14)34)29-20-10-5-4-9-19(20)27)25(35)32(17-11-12-17)26(36)31(22)18-8-6-7-16(13-18)28-15(2)33/h4-10,13,17,29H,11-12H2,1-3H3,(H,28,33)
InChIKeyCWPDXKPCRXNWGL-UHFFFAOYSA-N
XLogP3.34
TPSA107.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyclopropyl-5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-cyclopropyl-5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (CID 59717112) is N-[3-[3-cyclopropyl-5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-cyclopropyl-5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-cyclopropyl-5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccccc4F)n(C)c(=O)c(C)c32)c1.
What is the InChIKey of N-[3-[3-cyclopropyl-5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?
The InChIKey is CWPDXKPCRXNWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O4/c1-14-22-21(23(30(3)24(14)34)29-20-10-5-4-9-19(20)27)25(35)32(17-11-12-17)26(36)31(22)18-8-6-7-16(13-18)28-15(2)33/h4-10,13,17,29H,11-12H2,1-3H3,(H,28,33).
What are the key properties of N-[3-[3-cyclopropyl-5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?
N-[3-[3-cyclopropyl-5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide has a molecular weight of 489.51 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-cyclopropyl-5-(2-fluoroanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 59717112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).