N-cyclopropyl-3-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide

C27H26FN5O4 — CID 129029621

IUPACN-cyclopropyl-3-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide
SMILESCc1ccc(Nc2c3c(=O)n(C)c(=O)n(-c4cccc(C(=O)NC5CC5)c4)c3c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C27H26FN5O4/c1-14-8-11-20(19(28)12-14)30-23-21-22(15(2)25(35)31(23)3)33(27(37)32(4)26(21)36)18-7-5-6-16(13-18)24(34)29-17-9-10-17/h5-8,11-13,17,30H,9-10H2,1-4H3,(H,29,34)
InChIKeyGQPYIESTQVXVQG-UHFFFAOYSA-N
MW503.53 g/mol
LogP2.78
Rot. Bonds5

About N-cyclopropyl-3-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide

N-cyclopropyl-3-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide (PubChem CID 129029621) has the molecular formula C27H26FN5O4 and a molecular weight of 503.53 g/mol. Its IUPAC name is N-cyclopropyl-3-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide
PubChem CID129029621
Molecular FormulaC27H26FN5O4
Molecular Weight503.53 g/mol
Exact Mass503.20
IUPAC NameN-cyclopropyl-3-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide
SMILESCc1ccc(Nc2c3c(=O)n(C)c(=O)n(-c4cccc(C(=O)NC5CC5)c4)c3c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C27H26FN5O4/c1-14-8-11-20(19(28)12-14)30-23-21-22(15(2)25(35)31(23)3)33(27(37)32(4)26(21)36)18-7-5-6-16(13-18)24(34)29-17-9-10-17/h5-8,11-13,17,30H,9-10H2,1-4H3,(H,29,34)
InChIKeyGQPYIESTQVXVQG-UHFFFAOYSA-N
XLogP2.78
TPSA107.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclopropyl-3-[5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide
CID 71730962
[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]carbamic acid
CID 155000549
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
1-[3-(azetidine-1-carbonyl)phenyl]-5-(2-fluoro-4-iodoanilino)-3,6,8-trimethylpyrido[4,3-d]pyrimidine-2,4,7-trione
CID 71730835
3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione
CID 126538399
5-(2-fluoro-4-iodoanilino)-3,6,8-trimethyl-1-[3-(morpholine-4-carbonyl)phenyl]pyrido[4,3-d]pyrimidine-2,4,7-trione
CID 71730705
4-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzoic acid
CID 126537779
N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide
CID 162531511
N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-N-methylsulfonylacetamide
CID 126537845
2-bromo-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 170418326
N-cyclopropyl-3-[3-[5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]propanamide
CID 155743713
N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 170396455

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide?
The IUPAC name of N-cyclopropyl-3-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide (CID 129029621) is N-cyclopropyl-3-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-3-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide?
The canonical SMILES for N-cyclopropyl-3-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide is Cc1ccc(Nc2c3c(=O)n(C)c(=O)n(-c4cccc(C(=O)NC5CC5)c4)c3c(C)c(=O)n2C)c(F)c1.
What is the InChIKey of N-cyclopropyl-3-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide?
The InChIKey is GQPYIESTQVXVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4/c1-14-8-11-20(19(28)12-14)30-23-21-22(15(2)25(35)31(23)3)33(27(37)32(4)26(21)36)18-7-5-6-16(13-18)24(34)29-17-9-10-17/h5-8,11-13,17,30H,9-10H2,1-4H3,(H,29,34).
What are the key properties of N-cyclopropyl-3-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide?
N-cyclopropyl-3-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide has a molecular weight of 503.53 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide is sourced from PubChem (CID 129029621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).