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;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one — IUPAC name, SMILES, InChIKey & properties

Name: 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;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 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;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)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;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160812993) has the molecular formula C93H96F3N21O6S5 and a molecular weight of 1821.26 g/mol. Its IUPAC name is 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;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrazol-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-[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;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID	160812993
Molecular Formula	C93H96F3N21O6S5
Molecular Weight	1821.26 g/mol
Exact Mass	1819.64
IUPAC Name	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;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILES	CCn1c(=O)c(-c2nc(-c3ccsc3)sc2C)cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc21.Cc1sc(C2CCN(S(C)(O)O)CC2)nc1-c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCOC2)c1=O.Cn1cc(-c2ccc(-c3cc4cnc(Nc5ccc(C6CCNCC6)cc5)nc4n(-c4ccccc4)c3=O)c(C(F)(F)F)c2)cn1
InChI	InChI=1S/C35H30F3N7O.C31H40N8O4S2.C27H26N6OS3/c1-44-21-26(20-41-44)24-9-12-29(31(18-24)35(36,37)38)30-17-25-19-40-34(43-32(25)45(33(30)46)28-5-3-2-4-6-28)42-27-10-7-22(8-11-27)23-13-15-39-16-14-23;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;1-3-33-24-19(12-21(26(33)34)23-16(2)37-25(31-23)18-8-10-35-15-18)13-29-27(32-24)30-20-6-4-17(5-7-20)22-14-28-9-11-36-22/h2-12,17-21,23,39H,13-16H2,1H3,(H,40,42,43);3-6,17-18,21,25,32,41-42H,7-16,19H2,1-2H3,(H,33,34,36);4-8,10,12-13,15,22,28H,3,9,11,14H2,1-2H3,(H,29,30,32)
InChIKey	SENSNYYLPRTFIK-UHFFFAOYSA-N
XLogP	17.98
TPSA	315.29 Å²
H-Bond Donors	8
H-Bond Acceptors	31
Rotatable Bonds	19
Heavy Atoms	128
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1821.26
LogP ≤ 5	17.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Analyze 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;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrazol-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-[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;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 160812993) is 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;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrazol-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-[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;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrazol-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-[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;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2nc(-c3ccsc3)sc2C)cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc21.Cc1sc(C2CCN(S(C)(O)O)CC2)nc1-c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCOC2)c1=O.Cn1cc(-c2ccc(-c3cc4cnc(Nc5ccc(C6CCNCC6)cc5)nc4n(-c4ccccc4)c3=O)c(C(F)(F)F)c2)cn1.

What is the InChIKey of 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;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is SENSNYYLPRTFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N7O.C31H40N8O4S2.C27H26N6OS3/c1-44-21-26(20-41-44)24-9-12-29(31(18-24)35(36,37)38)30-17-25-19-40-34(43-32(25)45(33(30)46)28-5-3-2-4-6-28)42-27-10-7-22(8-11-27)23-13-15-39-16-14-23;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;1-3-33-24-19(12-21(26(33)34)23-16(2)37-25(31-23)18-8-10-35-15-18)13-29-27(32-24)30-20-6-4-17(5-7-20)22-14-28-9-11-36-22/h2-12,17-21,23,39H,13-16H2,1H3,(H,40,42,43);3-6,17-18,21,25,32,41-42H,7-16,19H2,1-2H3,(H,33,34,36);4-8,10,12-13,15,22,28H,3,9,11,14H2,1-2H3,(H,29,30,32).

What are the key properties of 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;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

Where does this data come from?

All data for 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;8-ethyl-6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160812993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).