6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one

C86H92F3N23O13S4 — CID 157439994

About 6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one

6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157439994) has the molecular formula C86H92F3N23O13S4 and a molecular weight of 1841.09 g/mol. Its IUPAC name is 6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157439994
• Molecular Formula: C86H92F3N23O13S4
• Molecular Weight: 1841.09 g/mol
• Exact Mass: 1839.61
• IUPAC Name: 6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n(Cc2ocnc2S(=O)CC(F)(F)F)c1=O)N(C)C.CCC(CC)c1cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc2n(Cc2cnoc2S(=O)(=O)c2ccncc2)c1=O.CCN(CC)c1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2ncoc2S(=O)(=O)c2nccs2)c1=O
• InChI: InChI=1S/C31H34N8O4S.C28H30N8O5S2.C27H28F3N7O4S/c1-3-20(4-2)27-15-21-16-34-31(37-24-7-5-23(6-8-24)36-25-9-12-33-18-25)38-28(21)39(29(27)40)19-22-17-35-43-30(22)44(41,42)26-10-13-32-14-11-26;1-3-35(4-2)22-13-19-14-31-27(33-20-7-5-18(6-8-20)23-15-29-9-11-40-23)34-24(19)36(25(22)37)16-21-26(41-17-32-21)43(38,39)28-30-10-12-42-28;1-16(36(2)3)21-10-17-11-32-26(34-18-4-6-19(7-5-18)41-20-8-9-31-12-20)35-23(17)37(25(21)38)13-22-24(33-15-40-22)42(39)14-27(28,29)30/h5-8,10-11,13-17,20,25,33,36H,3-4,9,12,18-19H2,1-2H3,(H,34,37,38);5-8,10,12-14,17,23,29H,3-4,9,11,15-16H2,1-2H3,(H,31,33,34);4-7,10-11,15,20,31H,1,8-9,12-14H2,2-3H3,(H,32,34,35)
• InChIKey: BROCGVPFSZNFIT-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 441.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 31
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1841.09
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 157439994) is 6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n(Cc2ocnc2S(=O)CC(F)(F)F)c1=O)N(C)C.CCC(CC)c1cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc2n(Cc2cnoc2S(=O)(=O)c2ccncc2)c1=O.CCN(CC)c1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2ncoc2S(=O)(=O)c2nccs2)c1=O.

What is the InChIKey of 6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is BROCGVPFSZNFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O4S.C28H30N8O5S2.C27H28F3N7O4S/c1-3-20(4-2)27-15-21-16-34-31(37-24-7-5-23(6-8-24)36-25-9-12-33-18-25)38-28(21)39(29(27)40)19-22-17-35-43-30(22)44(41,42)26-10-13-32-14-11-26;1-3-35(4-2)22-13-19-14-31-27(33-20-7-5-18(6-8-20)23-15-29-9-11-40-23)34-24(19)36(25(22)37)16-21-26(41-17-32-21)43(38,39)28-30-10-12-42-28;1-16(36(2)3)21-10-17-11-32-26(34-18-4-6-19(7-5-18)41-20-8-9-31-12-20)35-23(17)37(25(21)38)13-22-24(33-15-40-22)42(39)14-27(28,29)30/h5-8,10-11,13-17,20,25,33,36H,3-4,9,12,18-19H2,1-2H3,(H,34,37,38);5-8,10,12-14,17,23,29H,3-4,9,11,15-16H2,1-2H3,(H,31,33,34);4-7,10-11,15,20,31H,1,8-9,12-14H2,2-3H3,(H,32,34,35).

What are the key properties of 6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?

6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1841.09 g/mol, XLogP of 11.36, 31 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(diethylamino)-2-(4-morpholin-2-ylanilino)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-yloxyanilino)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-8-[(5-pyridin-4-ylsulfonyl-1,2-oxazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157439994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).