6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-propan-2-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one — IUPAC name, SMILES, InChIKey & properties

Name: 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-propan-2-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-propan-2-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-propan-2-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 161363176) has the molecular formula C83H81ClFN19O7S8 and a molecular weight of 1767.67 g/mol. Its IUPAC name is 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-propan-2-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name	6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-propan-2-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID	161363176
Molecular Formula	C83H81ClFN19O7S8
Molecular Weight	1767.67 g/mol
Exact Mass	1765.40
IUPAC Name	6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-propan-2-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
SMILES	C#Cc1cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc2n(Cc2ncsc2S(=O)C(C)C)c1=O.CS(=O)(=O)c1sccc1Cn1c(=O)ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CNCCS5)cc4)nc3n(Cc3sccc3S(=O)c3nccs3)c2=O)c(Cl)c1
InChI	InChI=1S/C32H27ClN6O2S4.C28H31N7O2S2.C23H23FN6O3S2/c1-19-2-7-23(25(33)14-19)24-15-21-16-36-31(37-22-5-3-20(4-6-22)26-17-34-9-12-43-26)38-29(21)39(30(24)40)18-27-28(8-11-42-27)45(41)32-35-10-13-44-32;1-5-19-14-20-15-30-28(32-21-6-8-22(9-7-21)34(4)23-10-12-29-13-11-23)33-25(20)35(26(19)36)16-24-27(38-17-31-24)39(37)18(2)3;1-35(32,33)22-16(6-11-34-22)14-30-20(31)5-2-15-13-26-23(28-21(15)30)27-17-3-4-19(18(24)12-17)29-9-7-25-8-10-29/h2-8,10-11,13-16,26,34H,9,12,17-18H2,1H3,(H,36,37,38);1,6-9,14-15,17-18,23,29H,10-13,16H2,2-4H3,(H,30,32,33);2-6,11-13,25H,7-10,14H2,1H3,(H,26,27,28)
InChIKey	VPLQQRMMFKELSO-UHFFFAOYSA-N
XLogP	13.60
TPSA	316.06 Å²
H-Bond Donors	6
H-Bond Acceptors	31
Rotatable Bonds	22
Heavy Atoms	119
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1767.67
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Analyze 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-propan-2-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]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-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-propan-2-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-propan-2-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 161363176) is 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-propan-2-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-propan-2-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-propan-2-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc2n(Cc2ncsc2S(=O)C(C)C)c1=O.CS(=O)(=O)c1sccc1Cn1c(=O)ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CNCCS5)cc4)nc3n(Cc3sccc3S(=O)c3nccs3)c2=O)c(Cl)c1.

What is the InChIKey of 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-propan-2-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is VPLQQRMMFKELSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN6O2S4.C28H31N7O2S2.C23H23FN6O3S2/c1-19-2-7-23(25(33)14-19)24-15-21-16-36-31(37-22-5-3-20(4-6-22)26-17-34-9-12-43-26)38-29(21)39(30(24)40)18-27-28(8-11-42-27)45(41)32-35-10-13-44-32;1-5-19-14-20-15-30-28(32-21-6-8-22(9-7-21)34(4)23-10-12-29-13-11-23)33-25(20)35(26(19)36)16-24-27(38-17-31-24)39(37)18(2)3;1-35(32,33)22-16(6-11-34-22)14-30-20(31)5-2-15-13-26-23(28-21(15)30)27-17-3-4-19(18(24)12-17)29-9-7-25-8-10-29/h2-8,10-11,13-16,26,34H,9,12,17-18H2,1H3,(H,36,37,38);1,6-9,14-15,17-18,23,29H,10-13,16H2,2-4H3,(H,30,32,33);2-6,11-13,25H,7-10,14H2,1H3,(H,26,27,28).

What are the key properties of 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-propan-2-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

Where does this data come from?

All data for 6-(2-chloro-4-methylphenyl)-8-[[3-(1,3-thiazol-2-ylsulfinyl)thiophen-2-yl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-propan-2-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylthiophen-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 161363176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).