6-[2-chloro-4-(1-methylpiperidin-2-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-2-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpiperidin-3-yl)-1,3-thiazol-4-yl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one — IUPAC name, SMILES, InChIKey & properties

Name: 6-[2-chloro-4-(1-methylpiperidin-2-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-2-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpiperidin-3-yl)-1,3-thiazol-4-yl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-[2-chloro-4-(1-methylpiperidin-2-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-2-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpiperidin-3-yl)-1,3-thiazol-4-yl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(1-methylpiperidin-2-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-2-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpiperidin-3-yl)-1,3-thiazol-4-yl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159867867) has the molecular formula C97H105ClF3N21O5S4 and a molecular weight of 1865.76 g/mol. Its IUPAC name is 6-[2-chloro-4-(1-methylpiperidin-2-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-2-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpiperidin-3-yl)-1,3-thiazol-4-yl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name	6-[2-chloro-4-(1-methylpiperidin-2-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-2-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpiperidin-3-yl)-1,3-thiazol-4-yl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID	159867867
Molecular Formula	C97H105ClF3N21O5S4
Molecular Weight	1865.76 g/mol
Exact Mass	1863.71
IUPAC Name	6-[2-chloro-4-(1-methylpiperidin-2-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-2-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpiperidin-3-yl)-1,3-thiazol-4-yl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
SMILES	CN1CCCCC1c1ccc(-c2cc3cnc(Nc4ccc(C5CNCCS5)cc4)nc3n(Cc3nccs3)c2=O)c(Cl)c1.Cc1ccc(-c2cc3cnc(Nc4ccc(OC5CCN(C)C5)cc4)nc3n(-c3nccs3)c2=O)c(C2CCN(C)CC2)c1.Cc1sc(C2CCCN(C)C2)nc1-c1cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc2n(CC(F)(F)F)c1=O
InChI	InChI=1S/C34H37N7O2S.C33H34ClN7OS2.C30H34F3N7O2S/c1-22-4-9-28(29(18-22)23-10-14-39(2)15-11-23)30-19-24-20-36-33(38-31(24)41(32(30)42)34-35-13-17-44-34)37-25-5-7-26(8-6-25)43-27-12-16-40(3)21-27;1-40-13-3-2-4-28(40)22-7-10-25(27(34)17-22)26-16-23-18-37-33(39-31(23)41(32(26)42)20-30-36-12-15-44-30)38-24-8-5-21(6-9-24)29-19-35-11-14-43-29;1-18-25(37-27(43-18)19-4-3-13-39(2)16-19)24-14-20-15-35-29(38-26(20)40(28(24)41)17-30(31,32)33)36-21-5-7-22(8-6-21)42-23-9-11-34-12-10-23/h4-9,13,17-20,23,27H,10-12,14-16,21H2,1-3H3,(H,36,37,38);5-10,12,15-18,28-29,35H,2-4,11,13-14,19-20H2,1H3,(H,37,38,39);5-8,14-15,19,23,34H,3-4,9-13,16-17H2,1-2H3,(H,35,36,38)
InChIKey	NRYOOVDRJSWCFK-UHFFFAOYSA-N
XLogP	18.21
TPSA	273.58 Å²
H-Bond Donors	5
H-Bond Acceptors	30
Rotatable Bonds	21
Heavy Atoms	131
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1865.76
LogP ≤ 5	18.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Analyze 6-[2-chloro-4-(1-methylpiperidin-2-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-2-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpiperidin-3-yl)-1,3-thiazol-4-yl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(1-methylpiperidin-2-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-2-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpiperidin-3-yl)-1,3-thiazol-4-yl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-(1-methylpiperidin-2-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-2-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpiperidin-3-yl)-1,3-thiazol-4-yl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one (CID 159867867) is 6-[2-chloro-4-(1-methylpiperidin-2-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-2-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpiperidin-3-yl)-1,3-thiazol-4-yl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-chloro-4-(1-methylpiperidin-2-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-2-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpiperidin-3-yl)-1,3-thiazol-4-yl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-chloro-4-(1-methylpiperidin-2-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-2-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpiperidin-3-yl)-1,3-thiazol-4-yl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is CN1CCCCC1c1ccc(-c2cc3cnc(Nc4ccc(C5CNCCS5)cc4)nc3n(Cc3nccs3)c2=O)c(Cl)c1.Cc1ccc(-c2cc3cnc(Nc4ccc(OC5CCN(C)C5)cc4)nc3n(-c3nccs3)c2=O)c(C2CCN(C)CC2)c1.Cc1sc(C2CCCN(C)C2)nc1-c1cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc2n(CC(F)(F)F)c1=O.

What is the InChIKey of 6-[2-chloro-4-(1-methylpiperidin-2-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-2-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpiperidin-3-yl)-1,3-thiazol-4-yl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is NRYOOVDRJSWCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O2S.C33H34ClN7OS2.C30H34F3N7O2S/c1-22-4-9-28(29(18-22)23-10-14-39(2)15-11-23)30-19-24-20-36-33(38-31(24)41(32(30)42)34-35-13-17-44-34)37-25-5-7-26(8-6-25)43-27-12-16-40(3)21-27;1-40-13-3-2-4-28(40)22-7-10-25(27(34)17-22)26-16-23-18-37-33(39-31(23)41(32(26)42)20-30-36-12-15-44-30)38-24-8-5-21(6-9-24)29-19-35-11-14-43-29;1-18-25(37-27(43-18)19-4-3-13-39(2)16-19)24-14-20-15-35-29(38-26(20)40(28(24)41)17-30(31,32)33)36-21-5-7-22(8-6-21)42-23-9-11-34-12-10-23/h4-9,13,17-20,23,27H,10-12,14-16,21H2,1-3H3,(H,36,37,38);5-10,12,15-18,28-29,35H,2-4,11,13-14,19-20H2,1H3,(H,37,38,39);5-8,14-15,19,23,34H,3-4,9-13,16-17H2,1-2H3,(H,35,36,38).

What are the key properties of 6-[2-chloro-4-(1-methylpiperidin-2-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-2-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpiperidin-3-yl)-1,3-thiazol-4-yl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one?

Where does this data come from?

All data for 6-[2-chloro-4-(1-methylpiperidin-2-yl)phenyl]-8-(1,3-thiazol-2-ylmethyl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-methyl-2-(1-methylpiperidin-4-yl)phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(1-methylpiperidin-3-yl)-1,3-thiazol-4-yl]-2-(4-piperidin-4-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159867867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).