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

C28H28FN5O4 — CID 155743713

IUPACN-cyclopropyl-3-[3-[5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]propanamide
SMILESCc1ccc(Nc2c3c(=O)[nH]c(=O)n(-c4cccc(CCC(=O)NC5CC5)c4)c3c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C28H28FN5O4/c1-15-7-11-21(20(29)13-15)31-25-23-24(16(2)27(37)33(25)3)34(28(38)32-26(23)36)19-6-4-5-17(14-19)8-12-22(35)30-18-9-10-18/h4-7,11,13-14,18,31H,8-10,12H2,1-3H3,(H,30,35)(H,32,36,38)
InChIKeyHIJPGYBUTVTUFG-UHFFFAOYSA-N
MW517.56 g/mol
LogP3.09
Rot. Bonds7

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

N-cyclopropyl-3-[3-[5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]propanamide (PubChem CID 155743713) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is N-cyclopropyl-3-[3-[5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[3-[5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]propanamide
PubChem CID155743713
Molecular FormulaC28H28FN5O4
Molecular Weight517.56 g/mol
Exact Mass517.21
IUPAC NameN-cyclopropyl-3-[3-[5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]propanamide
SMILESCc1ccc(Nc2c3c(=O)[nH]c(=O)n(-c4cccc(CCC(=O)NC5CC5)c4)c3c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C28H28FN5O4/c1-15-7-11-21(20(29)13-15)31-25-23-24(16(2)27(37)33(25)3)34(28(38)32-26(23)36)19-6-4-5-17(14-19)8-12-22(35)30-18-9-10-18/h4-7,11,13-14,18,31H,8-10,12H2,1-3H3,(H,30,35)(H,32,36,38)
InChIKeyHIJPGYBUTVTUFG-UHFFFAOYSA-N
XLogP3.09
TPSA117.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[3-[5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]propanamide?
The IUPAC name of 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) is N-cyclopropyl-3-[3-[5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]propanamide.
What is the SMILES notation for N-cyclopropyl-3-[3-[5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]propanamide?
The canonical SMILES for N-cyclopropyl-3-[3-[5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]propanamide is Cc1ccc(Nc2c3c(=O)[nH]c(=O)n(-c4cccc(CCC(=O)NC5CC5)c4)c3c(C)c(=O)n2C)c(F)c1.
What is the InChIKey of N-cyclopropyl-3-[3-[5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]propanamide?
The InChIKey is HIJPGYBUTVTUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O4/c1-15-7-11-21(20(29)13-15)31-25-23-24(16(2)27(37)33(25)3)34(28(38)32-26(23)36)19-6-4-5-17(14-19)8-12-22(35)30-18-9-10-18/h4-7,11,13-14,18,31H,8-10,12H2,1-3H3,(H,30,35)(H,32,36,38).
What are the key properties of N-cyclopropyl-3-[3-[5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]propanamide?
N-cyclopropyl-3-[3-[5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]propanamide has a molecular weight of 517.56 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[3-[5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]propanamide is sourced from PubChem (CID 155743713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).