6-(2-chloro-4-cyclopropylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-phenylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-quinazolin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methyl-2H-pyrrol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C158H161Cl3F3N31O8S3 — CID 158877040

About 6-(2-chloro-4-cyclopropylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-phenylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-quinazolin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methyl-2H-pyrrol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-4-cyclopropylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-phenylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-quinazolin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methyl-2H-pyrrol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158877040) has the molecular formula C158H161Cl3F3N31O8S3 and a molecular weight of 2881.79 g/mol. Its IUPAC name is 6-(2-chloro-4-cyclopropylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-phenylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-quinazolin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methyl-2H-pyrrol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chloro-4-cyclopropylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-phenylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-quinazolin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methyl-2H-pyrrol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158877040
• Molecular Formula: C158H161Cl3F3N31O8S3
• Molecular Weight: 2881.79 g/mol
• Exact Mass: 2878.13
• IUPAC Name: 6-(2-chloro-4-cyclopropylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-phenylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-quinazolin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methyl-2H-pyrrol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1C=C(c2ccc(-c3cc4cnc(Nc5ccc(C6CCNCC6)cc5)nc4n(-c4ccccc4)c3=O)c(C(F)(F)F)c2)C=N1.CCC1C(=O)C(c2ccc(-c3ccccc3)cc2Cl)=Cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccc(C3CC3)cc2Cl)cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc21.Cc1sc(C2CCN(S(C)(O)O)CC2)nc1-c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCOC2)c1=O
• InChI: InChI=1S/C36H31F3N6O.C33H32ClN5O.C31H40N8O4S2.C29H28ClN7OS.C29H30ClN5O/c1-22-17-26(20-41-22)25-9-12-30(32(19-25)36(37,38)39)31-18-27-21-42-35(44-33(27)45(34(31)46)29-5-3-2-4-6-29)43-28-10-7-23(8-11-28)24-13-15-40-16-14-24;1-3-27-31-24(19-29(32(27)40)28-14-9-23(20-30(28)34)22-7-5-4-6-8-22)21-35-33(37-31)36-25-10-12-26(13-11-25)39-17-15-38(2)16-18-39;1-20-27(35-29(44-20)21-7-12-38(13-8-21)45(2,41)42)26-17-22-18-33-31(36-28(22)39(30(26)40)25-9-16-43-19-25)34-23-3-5-24(6-4-23)37-14-10-32-11-15-37;1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36;1-2-35-27-22(14-25(28(35)36)24-12-9-20(15-26(24)30)18-5-6-18)17-32-29(34-27)33-23-10-7-19(8-11-23)21-4-3-13-31-16-21/h2-12,17-22,24,40H,13-16H2,1H3,(H,42,43,44);4-14,19-21,27H,3,15-18H2,1-2H3,(H,35,36,37);3-6,17-18,21,25,32,41-42H,7-16,19H2,1-2H3,(H,33,34,36);4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34);7-12,14-15,17-18,21,31H,2-6,13,16H2,1H3,(H,32,33,34)
• InChIKey: JCOKOLVJYMUSHV-UHFFFAOYSA-N
• XLogP: 31.23
• TPSA: 437.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 41
• Rotatable Bonds: 31
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2881.79
LogP ≤ 5	31.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-cyclopropylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-phenylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-quinazolin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methyl-2H-pyrrol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chloro-4-cyclopropylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-phenylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-quinazolin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methyl-2H-pyrrol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 158877040) is 6-(2-chloro-4-cyclopropylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-phenylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-quinazolin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methyl-2H-pyrrol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-chloro-4-cyclopropylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-phenylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-quinazolin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methyl-2H-pyrrol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-chloro-4-cyclopropylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-phenylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-quinazolin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methyl-2H-pyrrol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CC1C=C(c2ccc(-c3cc4cnc(Nc5ccc(C6CCNCC6)cc5)nc4n(-c4ccccc4)c3=O)c(C(F)(F)F)c2)C=N1.CCC1C(=O)C(c2ccc(-c3ccccc3)cc2Cl)=Cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.CCn1c(=O)c(-c2ccc(C3CC3)cc2Cl)cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc21.Cc1sc(C2CCN(S(C)(O)O)CC2)nc1-c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCOC2)c1=O.

What is the InChIKey of 6-(2-chloro-4-cyclopropylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-phenylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-quinazolin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methyl-2H-pyrrol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is JCOKOLVJYMUSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N6O.C33H32ClN5O.C31H40N8O4S2.C29H28ClN7OS.C29H30ClN5O/c1-22-17-26(20-41-22)25-9-12-30(32(19-25)36(37,38)39)31-18-27-21-42-35(44-33(27)45(34(31)46)29-5-3-2-4-6-29)43-28-10-7-23(8-11-28)24-13-15-40-16-14-24;1-3-27-31-24(19-29(32(27)40)28-14-9-23(20-30(28)34)22-7-5-4-6-8-22)21-35-33(37-31)36-25-10-12-26(13-11-25)39-17-15-38(2)16-18-39;1-20-27(35-29(44-20)21-7-12-38(13-8-21)45(2,41)42)26-17-22-18-33-31(36-28(22)39(30(26)40)25-9-16-43-19-25)34-23-3-5-24(6-4-23)37-14-10-32-11-15-37;1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36;1-2-35-27-22(14-25(28(35)36)24-12-9-20(15-26(24)30)18-5-6-18)17-32-29(34-27)33-23-10-7-19(8-11-23)21-4-3-13-31-16-21/h2-12,17-22,24,40H,13-16H2,1H3,(H,42,43,44);4-14,19-21,27H,3,15-18H2,1-2H3,(H,35,36,37);3-6,17-18,21,25,32,41-42H,7-16,19H2,1-2H3,(H,33,34,36);4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34);7-12,14-15,17-18,21,31H,2-6,13,16H2,1H3,(H,32,33,34).

What are the key properties of 6-(2-chloro-4-cyclopropylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-phenylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-quinazolin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methyl-2H-pyrrol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

6-(2-chloro-4-cyclopropylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-phenylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-quinazolin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methyl-2H-pyrrol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2881.79 g/mol, XLogP of 31.23, 31 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-cyclopropylphenyl)-8-ethyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-phenylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8H-quinazolin-7-one;6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-[1-[dihydroxy(methyl)-λ4-sulfanyl]piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(2-methyl-2H-pyrrol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158877040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).