6-bromo-2-[4-(4-methylmorpholin-2-yl)anilino]-8-[(3-methylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-(4-piperidin-3-yloxyanilino)-8-[(2-propan-2-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C85H94BrN19O14S3 — CID 158317852

IUPAC6-bromo-2-[4-(4-methylmorpholin-2-yl)anilino]-8-[(3-methylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-(4-piperidin-3-yloxyanilino)-8-[(2-propan-2-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)S(=O)(=O)c1occc1Cn1c(=O)c(-c2nccn2C)cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc21.CN1CCOC(c2ccc(Nc3ncc4cc(Br)c(=O)n(Cc5occc5S(C)=O)c4n3)cc2)C1.COCCS(=O)(=O)n1cncc1Cn1c(=O)c(C2=C(C)CCC2)cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc21
InChIInChI=1S/C31H37N7O5S.C30H33N7O5S.C24H24BrN5O4S/c1-21-4-3-5-27(21)28-16-22-17-34-31(35-23-6-8-25(9-7-23)43-26-10-12-32-13-11-26)36-29(22)37(30(28)39)19-24-18-33-20-38(24)44(40,41)15-14-42-2;1-19(2)43(39,40)29-20(10-14-41-29)18-37-26-21(15-25(28(37)38)27-32-12-13-36(27)3)16-33-30(35-26)34-22-6-8-23(9-7-22)42-24-5-4-11-31-17-24;1-29-8-10-34-19(13-29)15-3-5-17(6-4-15)27-24-26-12-16-11-18(25)23(31)30(22(16)28-24)14-20-21(35(2)32)7-9-33-20/h6-9,16-18,20,26,32H,3-5,10-15,19H2,1-2H3,(H,34,35,36);6-10,12-16,19,24,31H,4-5,11,17-18H2,1-3H3,(H,33,34,35);3-7,9,11-12,19H,8,10,13-14H2,1-2H3,(H,26,27,28)
InChIKeyGOMGZROSZNIUNS-UHFFFAOYSA-N
MW1781.91 g/mol
LogP11.26
Rot. Bonds26

About 6-bromo-2-[4-(4-methylmorpholin-2-yl)anilino]-8-[(3-methylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-(4-piperidin-3-yloxyanilino)-8-[(2-propan-2-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

6-bromo-2-[4-(4-methylmorpholin-2-yl)anilino]-8-[(3-methylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-(4-piperidin-3-yloxyanilino)-8-[(2-propan-2-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158317852) has the molecular formula C85H94BrN19O14S3 and a molecular weight of 1781.91 g/mol. Its IUPAC name is 6-bromo-2-[4-(4-methylmorpholin-2-yl)anilino]-8-[(3-methylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-(4-piperidin-3-yloxyanilino)-8-[(2-propan-2-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-bromo-2-[4-(4-methylmorpholin-2-yl)anilino]-8-[(3-methylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-(4-piperidin-3-yloxyanilino)-8-[(2-propan-2-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID158317852
Molecular FormulaC85H94BrN19O14S3
Molecular Weight1781.91 g/mol
Exact Mass1779.56
IUPAC Name6-bromo-2-[4-(4-methylmorpholin-2-yl)anilino]-8-[(3-methylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-(4-piperidin-3-yloxyanilino)-8-[(2-propan-2-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)S(=O)(=O)c1occc1Cn1c(=O)c(-c2nccn2C)cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc21.CN1CCOC(c2ccc(Nc3ncc4cc(Br)c(=O)n(Cc5occc5S(C)=O)c4n3)cc2)C1.COCCS(=O)(=O)n1cncc1Cn1c(=O)c(C2=C(C)CCC2)cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc21
InChIInChI=1S/C31H37N7O5S.C30H33N7O5S.C24H24BrN5O4S/c1-21-4-3-5-27(21)28-16-22-17-34-31(35-23-6-8-25(9-7-23)43-26-10-12-32-13-11-26)36-29(22)37(30(28)39)19-24-18-33-20-38(24)44(40,41)15-14-42-2;1-19(2)43(39,40)29-20(10-14-41-29)18-37-26-21(15-25(28(37)38)27-32-12-13-36(27)3)16-33-30(35-26)34-22-6-8-23(9-7-22)42-24-5-4-11-31-17-24;1-29-8-10-34-19(13-29)15-3-5-17(6-4-15)27-24-26-12-16-11-18(25)23(31)30(22(16)28-24)14-20-21(35(2)32)7-9-33-20/h6-9,16-18,20,26,32H,3-5,10-15,19H2,1-2H3,(H,34,35,36);6-10,12-16,19,24,31H,4-5,11,17-18H2,1-3H3,(H,33,34,35);3-7,9,11-12,19H,8,10,13-14H2,1-2H3,(H,26,27,28)
InChIKeyGOMGZROSZNIUNS-UHFFFAOYSA-N
XLogP11.26
TPSA390.92 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds26
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001781.91
LogP ≤ 511.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Analyze 6-bromo-2-[4-(4-methylmorpholin-2-yl)anilino]-8-[(3-methylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-(4-piperidin-3-yloxyanilino)-8-[(2-propan-2-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-(4-methylmorpholin-2-yl)anilino]-8-[(3-methylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-(4-piperidin-3-yloxyanilino)-8-[(2-propan-2-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-bromo-2-[4-(4-methylmorpholin-2-yl)anilino]-8-[(3-methylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-(4-piperidin-3-yloxyanilino)-8-[(2-propan-2-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 158317852) is 6-bromo-2-[4-(4-methylmorpholin-2-yl)anilino]-8-[(3-methylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-(4-piperidin-3-yloxyanilino)-8-[(2-propan-2-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-bromo-2-[4-(4-methylmorpholin-2-yl)anilino]-8-[(3-methylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-(4-piperidin-3-yloxyanilino)-8-[(2-propan-2-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-bromo-2-[4-(4-methylmorpholin-2-yl)anilino]-8-[(3-methylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-(4-piperidin-3-yloxyanilino)-8-[(2-propan-2-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is CC(C)S(=O)(=O)c1occc1Cn1c(=O)c(-c2nccn2C)cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc21.CN1CCOC(c2ccc(Nc3ncc4cc(Br)c(=O)n(Cc5occc5S(C)=O)c4n3)cc2)C1.COCCS(=O)(=O)n1cncc1Cn1c(=O)c(C2=C(C)CCC2)cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc21.
What is the InChIKey of 6-bromo-2-[4-(4-methylmorpholin-2-yl)anilino]-8-[(3-methylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-(4-piperidin-3-yloxyanilino)-8-[(2-propan-2-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is GOMGZROSZNIUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O5S.C30H33N7O5S.C24H24BrN5O4S/c1-21-4-3-5-27(21)28-16-22-17-34-31(35-23-6-8-25(9-7-23)43-26-10-12-32-13-11-26)36-29(22)37(30(28)39)19-24-18-33-20-38(24)44(40,41)15-14-42-2;1-19(2)43(39,40)29-20(10-14-41-29)18-37-26-21(15-25(28(37)38)27-32-12-13-36(27)3)16-33-30(35-26)34-22-6-8-23(9-7-22)42-24-5-4-11-31-17-24;1-29-8-10-34-19(13-29)15-3-5-17(6-4-15)27-24-26-12-16-11-18(25)23(31)30(22(16)28-24)14-20-21(35(2)32)7-9-33-20/h6-9,16-18,20,26,32H,3-5,10-15,19H2,1-2H3,(H,34,35,36);6-10,12-16,19,24,31H,4-5,11,17-18H2,1-3H3,(H,33,34,35);3-7,9,11-12,19H,8,10,13-14H2,1-2H3,(H,26,27,28).
What are the key properties of 6-bromo-2-[4-(4-methylmorpholin-2-yl)anilino]-8-[(3-methylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-(4-piperidin-3-yloxyanilino)-8-[(2-propan-2-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?
6-bromo-2-[4-(4-methylmorpholin-2-yl)anilino]-8-[(3-methylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-(4-piperidin-3-yloxyanilino)-8-[(2-propan-2-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1781.91 g/mol, XLogP of 11.26, 26 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[4-(4-methylmorpholin-2-yl)anilino]-8-[(3-methylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[3-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]-6-(2-methylcyclopenten-1-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-methylimidazol-2-yl)-2-(4-piperidin-3-yloxyanilino)-8-[(2-propan-2-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158317852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).