2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[3-methyl-5-(1,3-thiazol-4-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-3-ylphenyl)-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

C99H99N21O8S4 — CID 157296515

About 2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[3-methyl-5-(1,3-thiazol-4-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-3-ylphenyl)-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[3-methyl-5-(1,3-thiazol-4-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-3-ylphenyl)-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157296515) has the molecular formula C99H99N21O8S4 and a molecular weight of 1839.29 g/mol. Its IUPAC name is 2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[3-methyl-5-(1,3-thiazol-4-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-3-ylphenyl)-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[3-methyl-5-(1,3-thiazol-4-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-3-ylphenyl)-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157296515
• Molecular Formula: C99H99N21O8S4
• Molecular Weight: 1839.29 g/mol
• Exact Mass: 1837.69
• IUPAC Name: 2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[3-methyl-5-(1,3-thiazol-4-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-3-ylphenyl)-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1cc(-c2ccsc2)ccc1-c1cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc2n(Cc2nccs2)c1=O.Cc1cc(-c2cncs2)ncc1-c1cc2cnc(Nc3ccc(C4CN(C)CCO4)cc3)nc2n(CC(=O)N2CCCC2)c1=O.Cc1cc(-c2cscn2)cnc1-c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(CC2CCOCC2)c1=O
• InChI: InChI=1S/C33H34N8O3S.C33H35N7O3S.C33H30N6O2S2/c1-21-13-27(29-17-34-20-45-29)35-16-26(21)25-14-23-15-36-33(37-24-7-5-22(6-8-24)28-18-39(2)11-12-44-28)38-31(23)41(32(25)43)19-30(42)40-9-3-4-10-40;1-21-13-23(29-19-44-20-36-29)15-34-30(21)28-14-24-16-35-33(38-31(24)40(32(28)41)17-22-8-11-42-12-9-22)37-25-3-5-26(6-4-25)43-27-7-10-39(2)18-27;1-21-16-22(23-10-14-42-20-23)2-7-28(21)29-17-24-18-36-33(38-31(24)39(32(29)40)19-30-35-13-15-43-30)37-25-3-5-26(6-4-25)41-27-8-11-34-12-9-27/h5-8,13-17,20,28H,3-4,9-12,18-19H2,1-2H3,(H,36,37,38);3-6,13-16,19-20,22,27H,7-12,17-18H2,1-2H3,(H,35,37,38);2-7,10,13-18,20,27,34H,8-9,11-12,19H2,1H3,(H,36,37,38)
• InChIKey: BBKHPUASSDWBOA-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 319.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1839.29
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[3-methyl-5-(1,3-thiazol-4-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-3-ylphenyl)-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[3-methyl-5-(1,3-thiazol-4-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-3-ylphenyl)-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (CID 157296515) is 2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[3-methyl-5-(1,3-thiazol-4-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-3-ylphenyl)-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[3-methyl-5-(1,3-thiazol-4-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-3-ylphenyl)-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[3-methyl-5-(1,3-thiazol-4-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-3-ylphenyl)-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is Cc1cc(-c2ccsc2)ccc1-c1cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc2n(Cc2nccs2)c1=O.Cc1cc(-c2cncs2)ncc1-c1cc2cnc(Nc3ccc(C4CN(C)CCO4)cc3)nc2n(CC(=O)N2CCCC2)c1=O.Cc1cc(-c2cscn2)cnc1-c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(CC2CCOCC2)c1=O.

What is the InChIKey of 2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[3-methyl-5-(1,3-thiazol-4-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-3-ylphenyl)-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is BBKHPUASSDWBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O3S.C33H35N7O3S.C33H30N6O2S2/c1-21-13-27(29-17-34-20-45-29)35-16-26(21)25-14-23-15-36-33(37-24-7-5-22(6-8-24)28-18-39(2)11-12-44-28)38-31(23)41(32(25)43)19-30(42)40-9-3-4-10-40;1-21-13-23(29-19-44-20-36-29)15-34-30(21)28-14-24-16-35-33(38-31(24)40(32(28)41)17-22-8-11-42-12-9-22)37-25-3-5-26(6-4-25)43-27-7-10-39(2)18-27;1-21-16-22(23-10-14-42-20-23)2-7-28(21)29-17-24-18-36-33(38-31(24)39(32(29)40)19-30-35-13-15-43-30)37-25-3-5-26(6-4-25)41-27-8-11-34-12-9-27/h5-8,13-17,20,28H,3-4,9-12,18-19H2,1-2H3,(H,36,37,38);3-6,13-16,19-20,22,27H,7-12,17-18H2,1-2H3,(H,35,37,38);2-7,10,13-18,20,27,34H,8-9,11-12,19H2,1H3,(H,36,37,38).

What are the key properties of 2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[3-methyl-5-(1,3-thiazol-4-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-3-ylphenyl)-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[3-methyl-5-(1,3-thiazol-4-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-3-ylphenyl)-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1839.29 g/mol, XLogP of 17.07, 23 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-6-(1,3-thiazol-5-yl)-3-pyridinyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-6-[3-methyl-5-(1,3-thiazol-4-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-thiophen-3-ylphenyl)-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157296515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).