ethane;2-[6-[5-(2-fluoro-4-methylanilino)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]acetamide

C36H39FN6O5 — CID 145027509

IUPACethane;2-[6-[5-(2-fluoro-4-methylanilino)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]acetamide
SMILESCC.COc1ccc(Cn2c(=O)c3c(Nc4ccc(C)cc4F)n(C)c(=O)c(C)c3n(-c3ccc4c(c3)N(CC(N)=O)CC4)c2=O)cc1
InChIInChI=1S/C34H33FN6O5.C2H6/c1-19-5-12-26(25(35)15-19)37-31-29-30(20(2)32(43)38(31)3)41(23-9-8-22-13-14-39(18-28(36)42)27(22)16-23)34(45)40(33(29)44)17-21-6-10-24(46-4)11-7-21;1-2/h5-12,15-16,37H,13-14,17-18H2,1-4H3,(H2,36,42);1-2H3
InChIKeyKMCXWQQXGKYMSI-UHFFFAOYSA-N
MW654.74 g/mol
LogP4.28
Rot. Bonds8

About ethane;2-[6-[5-(2-fluoro-4-methylanilino)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]acetamide

ethane;2-[6-[5-(2-fluoro-4-methylanilino)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]acetamide (PubChem CID 145027509) has the molecular formula C36H39FN6O5 and a molecular weight of 654.74 g/mol. Its IUPAC name is ethane;2-[6-[5-(2-fluoro-4-methylanilino)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]acetamide.

Molecular Properties

Compound Nameethane;2-[6-[5-(2-fluoro-4-methylanilino)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]acetamide
PubChem CID145027509
Molecular FormulaC36H39FN6O5
Molecular Weight654.74 g/mol
Exact Mass654.30
IUPAC Nameethane;2-[6-[5-(2-fluoro-4-methylanilino)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]acetamide
SMILESCC.COc1ccc(Cn2c(=O)c3c(Nc4ccc(C)cc4F)n(C)c(=O)c(C)c3n(-c3ccc4c(c3)N(CC(N)=O)CC4)c2=O)cc1
InChIInChI=1S/C34H33FN6O5.C2H6/c1-19-5-12-26(25(35)15-19)37-31-29-30(20(2)32(43)38(31)3)41(23-9-8-22-13-14-39(18-28(36)42)27(22)16-23)34(45)40(33(29)44)17-21-6-10-24(46-4)11-7-21;1-2/h5-12,15-16,37H,13-14,17-18H2,1-4H3,(H2,36,42);1-2H3
InChIKeyKMCXWQQXGKYMSI-UHFFFAOYSA-N
XLogP4.28
TPSA133.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.74
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethane;2-[6-[5-(2-fluoro-4-methylanilino)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]acetamide with MolForge

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Related Compounds

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-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
N-[3-[5-(2-fluoro-4-methylanilino)-3-(3-hydroxypropyl)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-hydroxyacetamide
CID 126538320
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
3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione
CID 126538399
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-[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
[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
3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione
CID 166081049
N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2-(dimethylamino)acetamide
CID 145309639
N-[3-[5-(4-ethyl-2-fluoroanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
CID 59717495
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

Frequently Asked Questions

What is the IUPAC name of ethane;2-[6-[5-(2-fluoro-4-methylanilino)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]acetamide?
The IUPAC name of ethane;2-[6-[5-(2-fluoro-4-methylanilino)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]acetamide (CID 145027509) is ethane;2-[6-[5-(2-fluoro-4-methylanilino)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]acetamide.
What is the SMILES notation for ethane;2-[6-[5-(2-fluoro-4-methylanilino)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]acetamide?
The canonical SMILES for ethane;2-[6-[5-(2-fluoro-4-methylanilino)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]acetamide is CC.COc1ccc(Cn2c(=O)c3c(Nc4ccc(C)cc4F)n(C)c(=O)c(C)c3n(-c3ccc4c(c3)N(CC(N)=O)CC4)c2=O)cc1.
What is the InChIKey of ethane;2-[6-[5-(2-fluoro-4-methylanilino)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]acetamide?
The InChIKey is KMCXWQQXGKYMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O5.C2H6/c1-19-5-12-26(25(35)15-19)37-31-29-30(20(2)32(43)38(31)3)41(23-9-8-22-13-14-39(18-28(36)42)27(22)16-23)34(45)40(33(29)44)17-21-6-10-24(46-4)11-7-21;1-2/h5-12,15-16,37H,13-14,17-18H2,1-4H3,(H2,36,42);1-2H3.
What are the key properties of ethane;2-[6-[5-(2-fluoro-4-methylanilino)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]acetamide?
ethane;2-[6-[5-(2-fluoro-4-methylanilino)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]acetamide has a molecular weight of 654.74 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[6-[5-(2-fluoro-4-methylanilino)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]-2,3-dihydroindol-1-yl]acetamide is sourced from PubChem (CID 145027509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).