4-[2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

C28H28FN7O3 — CID 170163242

IUPAC4-[2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCc1cccc2c1N(C(=O)O)CCN2c1cc2cnc(Nc3cc4c(cc3F)CCN(C)C4)nc2n(C)c1=O
InChIInChI=1S/C28H28FN7O3/c1-16-5-4-6-22-24(16)36(28(38)39)10-9-35(22)23-13-18-14-30-27(32-25(18)34(3)26(23)37)31-21-12-19-15-33(2)8-7-17(19)11-20(21)29/h4-6,11-14H,7-10,15H2,1-3H3,(H,38,39)(H,30,31,32)
InChIKeyBVUCYFQFGVMIJG-UHFFFAOYSA-N
MW529.58 g/mol
LogP4.14
Rot. Bonds3

About 4-[2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

4-[2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 170163242) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is 4-[2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID170163242
Molecular FormulaC28H28FN7O3
Molecular Weight529.58 g/mol
Exact Mass529.22
IUPAC Name4-[2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCc1cccc2c1N(C(=O)O)CCN2c1cc2cnc(Nc3cc4c(cc3F)CCN(C)C4)nc2n(C)c1=O
InChIInChI=1S/C28H28FN7O3/c1-16-5-4-6-22-24(16)36(28(38)39)10-9-35(22)23-13-18-14-30-27(32-25(18)34(3)26(23)37)31-21-12-19-15-33(2)8-7-17(19)11-20(21)29/h4-6,11-14H,7-10,15H2,1-3H3,(H,38,39)(H,30,31,32)
InChIKeyBVUCYFQFGVMIJG-UHFFFAOYSA-N
XLogP4.14
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-propanoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169232761
tert-butyl 8-methyl-4-[8-methyl-2-[(2-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 169232684
tert-butyl 8-methyl-4-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate
CID 169232625
tert-butyl 8-methyl-4-[8-methyl-2-[4-[(1-methylsulfonylazetidin-3-yl)methyl]anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 169232554
6-(5-methoxy-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 169232733
8-(3-hydroxycyclobutyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 169232525
5-(2,6-dimethylanilino)-3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218927
6-[4-(2-fluoroprop-2-enoyl)-2,3-dihydroquinoxalin-1-yl]-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 169232801
4-[3-(1-aminoethyl)anilino]-2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291148
8-[(3R)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 177218527
8-cyclohexyl-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;methanol
CID 169232638
6-[5-methoxy-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 169232722

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of 4-[2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (CID 170163242) is 4-[2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for 4-[2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is Cc1cccc2c1N(C(=O)O)CCN2c1cc2cnc(Nc3cc4c(cc3F)CCN(C)C4)nc2n(C)c1=O.
What is the InChIKey of 4-[2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is BVUCYFQFGVMIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3/c1-16-5-4-6-22-24(16)36(28(38)39)10-9-35(22)23-13-18-14-30-27(32-25(18)34(3)26(23)37)31-21-12-19-15-33(2)8-7-17(19)11-20(21)29/h4-6,11-14H,7-10,15H2,1-3H3,(H,38,39)(H,30,31,32).
What are the key properties of 4-[2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
4-[2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 529.58 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-8-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 170163242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).