N-[2-[6-[1-(1-acetylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one — IUPAC name, SMILES, InChIKey & properties

Name: N-[2-[6-[1-(1-acetylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[2-[6-[1-(1-acetylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one

N-[2-[6-[1-(1-acetylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159100843) has the molecular formula C105H125F4N25O8S2 and a molecular weight of 2005.45 g/mol. Its IUPAC name is N-[2-[6-[1-(1-acetylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name	N-[2-[6-[1-(1-acetylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID	159100843
Molecular Formula	C105H125F4N25O8S2
Molecular Weight	2005.45 g/mol
Exact Mass	2003.95
IUPAC Name	N-[2-[6-[1-(1-acetylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one
SMILES	CC(=O)N1CCC(n2nc(C)c(-c3cc4cnc(Nc5ccc(N6CCN(C)CC6)cc5)nc4n(CCN(C)S(C)(=O)=O)c3=O)c2C)C1.CC(=O)N1CCCC1c1nc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C)c4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)cs1.CN1CCC(c2ccc(Nc3ncc4cc(-c5ccc(C6CCCCN6C)cc5F)c(=O)n(CCN5CCOCC5)c4n3)cc2)CC1
InChI	InChI=1S/C37H46FN7O2.C35H35F3N8O2S.C33H44N10O4S/c1-42-15-12-27(13-16-42)26-6-9-30(10-7-26)40-37-39-25-29-23-32(31-11-8-28(24-33(31)38)34-5-3-4-14-43(34)2)36(46)45(35(29)41-37)18-17-44-19-21-47-22-20-44;1-21-16-25(9-10-29(21)44-14-11-39-12-15-44)41-34-40-18-24-17-26(28-20-49-32(42-28)30-8-5-13-45(30)22(2)47)33(48)46(31(24)43-34)19-23-6-3-4-7-27(23)35(36,37)38;1-22-30(23(2)43(37-22)28-11-12-41(21-28)24(3)44)29-19-25-20-34-33(36-31(25)42(32(29)45)18-15-39(5)48(6,46)47)35-26-7-9-27(10-8-26)40-16-13-38(4)14-17-40/h6-11,23-25,27,34H,3-5,12-22H2,1-2H3,(H,39,40,41);3-4,6-7,9-10,16-18,20,30,39H,5,8,11-15,19H2,1-2H3,(H,40,41,43);7-10,19-20,28H,11-18,21H2,1-6H3,(H,34,35,36)
InChIKey	KDGJGFGIXGINKJ-UHFFFAOYSA-N
XLogP	14.22
TPSA	328.84 Å²
H-Bond Donors	4
H-Bond Acceptors	31
Rotatable Bonds	24
Heavy Atoms	144
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2005.45
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Analyze N-[2-[6-[1-(1-acetylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[1-(1-acetylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of N-[2-[6-[1-(1-acetylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one (CID 159100843) is N-[2-[6-[1-(1-acetylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for N-[2-[6-[1-(1-acetylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for N-[2-[6-[1-(1-acetylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one is CC(=O)N1CCC(n2nc(C)c(-c3cc4cnc(Nc5ccc(N6CCN(C)CC6)cc5)nc4n(CCN(C)S(C)(=O)=O)c3=O)c2C)C1.CC(=O)N1CCCC1c1nc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C)c4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)cs1.CN1CCC(c2ccc(Nc3ncc4cc(-c5ccc(C6CCCCN6C)cc5F)c(=O)n(CCN5CCOCC5)c4n3)cc2)CC1.

What is the InChIKey of N-[2-[6-[1-(1-acetylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is KDGJGFGIXGINKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46FN7O2.C35H35F3N8O2S.C33H44N10O4S/c1-42-15-12-27(13-16-42)26-6-9-30(10-7-26)40-37-39-25-29-23-32(31-11-8-28(24-33(31)38)34-5-3-4-14-43(34)2)36(46)45(35(29)41-37)18-17-44-19-21-47-22-20-44;1-21-16-25(9-10-29(21)44-14-11-39-12-15-44)41-34-40-18-24-17-26(28-20-49-32(42-28)30-8-5-13-45(30)22(2)47)33(48)46(31(24)43-34)19-23-6-3-4-7-27(23)35(36,37)38;1-22-30(23(2)43(37-22)28-11-12-41(21-28)24(3)44)29-19-25-20-34-33(36-31(25)42(32(29)45)18-15-39(5)48(6,46)47)35-26-7-9-27(10-8-26)40-16-13-38(4)14-17-40/h6-11,23-25,27,34H,3-5,12-22H2,1-2H3,(H,39,40,41);3-4,6-7,9-10,16-18,20,30,39H,5,8,11-15,19H2,1-2H3,(H,40,41,43);7-10,19-20,28H,11-18,21H2,1-6H3,(H,34,35,36).

What are the key properties of N-[2-[6-[1-(1-acetylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?

Where does this data come from?

All data for N-[2-[6-[1-(1-acetylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159100843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).