N-[2-[6-(3-cyclopropylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;8-[(2-methylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-(2-propan-2-ylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methylsulfonylimidazol-2-yl)-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one — IUPAC name, SMILES, InChIKey & properties

Name: N-[2-[6-(3-cyclopropylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;8-[(2-methylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-(2-propan-2-ylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methylsulfonylimidazol-2-yl)-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-(3-cyclopropylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;8-[(2-methylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-(2-propan-2-ylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methylsulfonylimidazol-2-yl)-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one

N-[2-[6-(3-cyclopropylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;8-[(2-methylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-(2-propan-2-ylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methylsulfonylimidazol-2-yl)-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157152266) has the molecular formula C95H111N21O11S4 and a molecular weight of 1851.34 g/mol. Its IUPAC name is N-[2-[6-(3-cyclopropylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;8-[(2-methylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-(2-propan-2-ylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methylsulfonylimidazol-2-yl)-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name	N-[2-[6-(3-cyclopropylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;8-[(2-methylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-(2-propan-2-ylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methylsulfonylimidazol-2-yl)-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID	157152266
Molecular Formula	C95H111N21O11S4
Molecular Weight	1851.34 g/mol
Exact Mass	1849.77
IUPAC Name	N-[2-[6-(3-cyclopropylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;8-[(2-methylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-(2-propan-2-ylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methylsulfonylimidazol-2-yl)-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one
SMILES	CN1CCC(c2ccc(Nc3ncc4cc(-c5nccn5S(C)(=O)=O)c(=O)n(CCN5CCOCC5)c4n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4cc(-c5cccc(S(=O)C6CC6)c5)c(=O)n(CCN(C)S(C)(=O)=O)c4n3)cc2)CC1.Cc1ccccc1Cn1c(=O)c(-c2ccccc2S(=O)(=O)C(C)C)cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc21
InChI	InChI=1S/C35H38N6O3S.C31H37N7O4S2.C29H36N8O4S/c1-23(2)45(43,44)32-12-8-7-11-29(32)30-20-27-21-37-35(38-28-13-14-31(25(4)19-28)40-17-15-36-16-18-40)39-33(27)41(34(30)42)22-26-10-6-5-9-24(26)3;1-35-13-16-37(17-14-35)25-9-7-24(8-10-25)33-31-32-21-23-20-28(22-5-4-6-27(19-22)43(40)26-11-12-26)30(39)38(29(23)34-31)18-15-36(2)44(3,41)42;1-34-10-7-22(8-11-34)21-3-5-24(6-4-21)32-29-31-20-23-19-25(27-30-9-12-37(27)42(2,39)40)28(38)36(26(23)33-29)14-13-35-15-17-41-18-16-35/h5-14,19-21,23,36H,15-18,22H2,1-4H3,(H,37,38,39);4-10,19-21,26H,11-18H2,1-3H3,(H,32,33,34);3-6,9,12,19-20,22H,7-8,10-11,13-18H2,1-2H3,(H,31,32,33)
InChIKey	ALJVVUZMKAYERO-UHFFFAOYSA-N
XLogP	10.92
TPSA	357.44 Å²
H-Bond Donors	4
H-Bond Acceptors	31
Rotatable Bonds	26
Heavy Atoms	131
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1851.34
LogP ≤ 5	10.92
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-(3-cyclopropylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;8-[(2-methylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-(2-propan-2-ylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methylsulfonylimidazol-2-yl)-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-(3-cyclopropylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;8-[(2-methylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-(2-propan-2-ylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methylsulfonylimidazol-2-yl)-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of N-[2-[6-(3-cyclopropylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;8-[(2-methylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-(2-propan-2-ylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methylsulfonylimidazol-2-yl)-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one (CID 157152266) is N-[2-[6-(3-cyclopropylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;8-[(2-methylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-(2-propan-2-ylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methylsulfonylimidazol-2-yl)-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for N-[2-[6-(3-cyclopropylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;8-[(2-methylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-(2-propan-2-ylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methylsulfonylimidazol-2-yl)-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for N-[2-[6-(3-cyclopropylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;8-[(2-methylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-(2-propan-2-ylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methylsulfonylimidazol-2-yl)-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one is CN1CCC(c2ccc(Nc3ncc4cc(-c5nccn5S(C)(=O)=O)c(=O)n(CCN5CCOCC5)c4n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4cc(-c5cccc(S(=O)C6CC6)c5)c(=O)n(CCN(C)S(C)(=O)=O)c4n3)cc2)CC1.Cc1ccccc1Cn1c(=O)c(-c2ccccc2S(=O)(=O)C(C)C)cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc21.

What is the InChIKey of N-[2-[6-(3-cyclopropylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;8-[(2-methylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-(2-propan-2-ylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methylsulfonylimidazol-2-yl)-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ALJVVUZMKAYERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O3S.C31H37N7O4S2.C29H36N8O4S/c1-23(2)45(43,44)32-12-8-7-11-29(32)30-20-27-21-37-35(38-28-13-14-31(25(4)19-28)40-17-15-36-16-18-40)39-33(27)41(34(30)42)22-26-10-6-5-9-24(26)3;1-35-13-16-37(17-14-35)25-9-7-24(8-10-25)33-31-32-21-23-20-28(22-5-4-6-27(19-22)43(40)26-11-12-26)30(39)38(29(23)34-31)18-15-36(2)44(3,41)42;1-34-10-7-22(8-11-34)21-3-5-24(6-4-21)32-29-31-20-23-19-25(27-30-9-12-37(27)42(2,39)40)28(38)36(26(23)33-29)14-13-35-15-17-41-18-16-35/h5-14,19-21,23,36H,15-18,22H2,1-4H3,(H,37,38,39);4-10,19-21,26H,11-18H2,1-3H3,(H,32,33,34);3-6,9,12,19-20,22H,7-8,10-11,13-18H2,1-2H3,(H,31,32,33).

What are the key properties of N-[2-[6-(3-cyclopropylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;8-[(2-methylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-(2-propan-2-ylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methylsulfonylimidazol-2-yl)-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?

Where does this data come from?

All data for N-[2-[6-(3-cyclopropylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;8-[(2-methylphenyl)methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-(2-propan-2-ylsulfonylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-(1-methylsulfonylimidazol-2-yl)-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157152266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).