6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(3-propan-2-ylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(1-methylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)furan-3-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one

C91H110N18O13S3 — CID 158287004

IUPAC6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(3-propan-2-ylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(1-methylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)furan-3-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one
SMILESC=C(c1cc2cnc(Nc3ccc(N(C)C4CCCNC4)cc3)nc2n(Cc2occc2S(=O)C(C)C)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(Cc2ccoc2S(=O)(=O)CCOC)c1=O)C(C)C.CCOc1cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc2n(Cc2cccn2S(C)(=O)=O)c1=O
InChIInChI=1S/C32H38N6O3S.C32H39N5O6S.C27H33N7O4S/c1-20(2)42(40)29-13-15-41-28(29)19-38-30-23(16-27(31(38)39)21(3)22-7-8-22)17-34-32(36-30)35-24-9-11-25(12-10-24)37(4)26-6-5-14-33-18-26;1-21(2)22(3)28-17-24-18-33-32(34-25-8-10-26(11-9-25)43-27-7-6-13-36(4)20-27)35-29(24)37(30(28)38)19-23-12-14-42-31(23)44(39,40)16-15-41-5;1-4-38-24-16-19-17-28-27(30-21-9-7-20(8-10-21)29-22-11-14-32(2)15-12-22)31-25(19)33(26(24)35)18-23-6-5-13-34(23)39(3,36)37/h9-13,15-17,20,22,26,33H,3,5-8,14,18-19H2,1-2,4H3,(H,34,35,36);8-12,14,17-18,21,27H,3,6-7,13,15-16,19-20H2,1-2,4-5H3,(H,33,34,35);5-10,13,16-17,22,29H,4,11-12,14-15,18H2,1-3H3,(H,28,30,31)
InChIKeyGKWZSKIAXBZTCW-UHFFFAOYSA-N
MW1760.19 g/mol
LogP13.14
Rot. Bonds31

About 6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(3-propan-2-ylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(1-methylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)furan-3-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one

6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(3-propan-2-ylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(1-methylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)furan-3-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158287004) has the molecular formula C91H110N18O13S3 and a molecular weight of 1760.19 g/mol. Its IUPAC name is 6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(3-propan-2-ylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(1-methylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)furan-3-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(3-propan-2-ylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(1-methylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)furan-3-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID158287004
Molecular FormulaC91H110N18O13S3
Molecular Weight1760.19 g/mol
Exact Mass1758.77
IUPAC Name6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(3-propan-2-ylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(1-methylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)furan-3-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one
SMILESC=C(c1cc2cnc(Nc3ccc(N(C)C4CCCNC4)cc3)nc2n(Cc2occc2S(=O)C(C)C)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(Cc2ccoc2S(=O)(=O)CCOC)c1=O)C(C)C.CCOc1cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc2n(Cc2cccn2S(C)(=O)=O)c1=O
InChIInChI=1S/C32H38N6O3S.C32H39N5O6S.C27H33N7O4S/c1-20(2)42(40)29-13-15-41-28(29)19-38-30-23(16-27(31(38)39)21(3)22-7-8-22)17-34-32(36-30)35-24-9-11-25(12-10-24)37(4)26-6-5-14-33-18-26;1-21(2)22(3)28-17-24-18-33-32(34-25-8-10-26(11-9-25)43-27-7-6-13-36(4)20-27)35-29(24)37(30(28)38)19-23-12-14-42-31(23)44(39,40)16-15-41-5;1-4-38-24-16-19-17-28-27(30-21-9-7-20(8-10-21)29-22-11-14-32(2)15-12-22)31-25(19)33(26(24)35)18-23-6-5-13-34(23)39(3,36)37/h9-13,15-17,20,22,26,33H,3,5-8,14,18-19H2,1-2,4H3,(H,34,35,36);8-12,14,17-18,21,27H,3,6-7,13,15-16,19-20H2,1-2,4-5H3,(H,33,34,35);5-10,13,16-17,22,29H,4,11-12,14-15,18H2,1-3H3,(H,28,30,31)
InChIKeyGKWZSKIAXBZTCW-UHFFFAOYSA-N
XLogP13.14
TPSA357.46 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds31
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001760.19
LogP ≤ 513.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Analyze 6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(3-propan-2-ylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(1-methylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)furan-3-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(3-propan-2-ylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(1-methylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)furan-3-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(3-propan-2-ylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(1-methylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)furan-3-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one (CID 158287004) is 6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(3-propan-2-ylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(1-methylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)furan-3-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(3-propan-2-ylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(1-methylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)furan-3-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(3-propan-2-ylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(1-methylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)furan-3-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(N(C)C4CCCNC4)cc3)nc2n(Cc2occc2S(=O)C(C)C)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(Cc2ccoc2S(=O)(=O)CCOC)c1=O)C(C)C.CCOc1cc2cnc(Nc3ccc(NC4CCN(C)CC4)cc3)nc2n(Cc2cccn2S(C)(=O)=O)c1=O.
What is the InChIKey of 6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(3-propan-2-ylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(1-methylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)furan-3-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is GKWZSKIAXBZTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3S.C32H39N5O6S.C27H33N7O4S/c1-20(2)42(40)29-13-15-41-28(29)19-38-30-23(16-27(31(38)39)21(3)22-7-8-22)17-34-32(36-30)35-24-9-11-25(12-10-24)37(4)26-6-5-14-33-18-26;1-21(2)22(3)28-17-24-18-33-32(34-25-8-10-26(11-9-25)43-27-7-6-13-36(4)20-27)35-29(24)37(30(28)38)19-23-12-14-42-31(23)44(39,40)16-15-41-5;1-4-38-24-16-19-17-28-27(30-21-9-7-20(8-10-21)29-22-11-14-32(2)15-12-22)31-25(19)33(26(24)35)18-23-6-5-13-34(23)39(3,36)37/h9-13,15-17,20,22,26,33H,3,5-8,14,18-19H2,1-2,4H3,(H,34,35,36);8-12,14,17-18,21,27H,3,6-7,13,15-16,19-20H2,1-2,4-5H3,(H,33,34,35);5-10,13,16-17,22,29H,4,11-12,14-15,18H2,1-3H3,(H,28,30,31).
What are the key properties of 6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(3-propan-2-ylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(1-methylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)furan-3-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one?
6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(3-propan-2-ylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(1-methylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)furan-3-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1760.19 g/mol, XLogP of 13.14, 31 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclopropylethenyl)-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[(3-propan-2-ylsulfinylfuran-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethoxy-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[(1-methylsulfonylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethylsulfonyl)furan-3-yl]methyl]-6-(3-methylbut-1-en-2-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158287004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).