6-(2-cyclopropylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-methylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[(3-morpholin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-morpholin-4-ylsulfonylpyrazol-3-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate

C122H149FN28O13S3 — CID 158044899

About 6-(2-cyclopropylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-methylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[(3-morpholin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-morpholin-4-ylsulfonylpyrazol-3-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate

6-(2-cyclopropylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-methylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[(3-morpholin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-morpholin-4-ylsulfonylpyrazol-3-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate (PubChem CID 158044899) has the molecular formula C122H149FN28O13S3 and a molecular weight of 2330.92 g/mol. Its IUPAC name is 6-(2-cyclopropylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-methylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[(3-morpholin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-morpholin-4-ylsulfonylpyrazol-3-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate.

Molecular Properties

• Compound Name: 6-(2-cyclopropylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-methylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[(3-morpholin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-morpholin-4-ylsulfonylpyrazol-3-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate
• PubChem CID: 158044899
• Molecular Formula: C122H149FN28O13S3
• Molecular Weight: 2330.92 g/mol
• Exact Mass: 2329.10
• IUPAC Name: 6-(2-cyclopropylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-methylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[(3-morpholin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-morpholin-4-ylsulfonylpyrazol-3-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate
• SMILES: C#Cc1cc2cnc(Nc3ccc(OC4CCN(C)CC4)cc3)nc2n(Cc2nccnc2N2CCOCC2)c1=O.CC#Cc1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2nn(C)cc2S(=O)(=O)N2CCOCC2)c1=O.CCN1CCC(C#Cc2cc3cnc(Nc4ccc(OC5CCCN(C)C5)cc4)nc3n(C3CCOCC3)c2=O)CC1.Cc1ccsc1Cn1c(=O)c(C#CC2CC2)cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc21.O.O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C33H42N6O3.C30H34N8O4S2.C30H32N8O3.C29H29FN6OS.2H2O.4H2/c1-3-38-17-12-24(13-18-38)6-7-25-21-26-22-34-33(36-31(26)39(32(25)40)28-14-19-41-20-15-28)35-27-8-10-29(11-9-27)42-30-5-4-16-37(2)23-30;1-4-5-22-16-23-17-31-30(32-24-8-6-21(7-9-24)26-19-35(2)12-15-43-26)33-28(23)38(29(22)39)18-25-27(20-36(3)34-25)44(40,41)37-10-13-42-14-11-37;1-3-21-18-22-19-33-30(34-23-4-6-24(7-5-23)41-25-8-12-36(2)13-9-25)35-27(22)38(29(21)39)20-26-28(32-11-10-31-26)37-14-16-40-17-15-37;1-18-9-12-38-26(18)17-36-27-22(13-21(28(36)37)6-5-20-3-4-20)15-32-29(34-27)33-23-7-8-25(24(30)14-23)35-11-10-31-19(2)16-35;;;;;;/h8-11,21-22,24,28,30H,3-5,12-20,23H2,1-2H3,(H,34,35,36);6-9,16-17,20,26H,10-15,18-19H2,1-3H3,(H,31,32,33);1,4-7,10-11,18-19,25H,8-9,12-17,20H2,2H3,(H,33,34,35);7-9,12-15,19-20,31H,3-4,10-11,16-17H2,1-2H3,(H,32,33,34);2*1H2;4*1H
• InChIKey: ACBZKZMTWQGLMB-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 460.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 40
• Rotatable Bonds: 25
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2330.92
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-methylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[(3-morpholin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-morpholin-4-ylsulfonylpyrazol-3-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The IUPAC name of 6-(2-cyclopropylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-methylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[(3-morpholin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-morpholin-4-ylsulfonylpyrazol-3-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate (CID 158044899) is 6-(2-cyclopropylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-methylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[(3-morpholin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-morpholin-4-ylsulfonylpyrazol-3-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate.

What is the SMILES notation for 6-(2-cyclopropylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-methylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[(3-morpholin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-morpholin-4-ylsulfonylpyrazol-3-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The canonical SMILES for 6-(2-cyclopropylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-methylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[(3-morpholin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-morpholin-4-ylsulfonylpyrazol-3-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate is C#Cc1cc2cnc(Nc3ccc(OC4CCN(C)CC4)cc3)nc2n(Cc2nccnc2N2CCOCC2)c1=O.CC#Cc1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2nn(C)cc2S(=O)(=O)N2CCOCC2)c1=O.CCN1CCC(C#Cc2cc3cnc(Nc4ccc(OC5CCCN(C)C5)cc4)nc3n(C3CCOCC3)c2=O)CC1.Cc1ccsc1Cn1c(=O)c(C#CC2CC2)cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc21.O.O.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 6-(2-cyclopropylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-methylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[(3-morpholin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-morpholin-4-ylsulfonylpyrazol-3-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The InChIKey is ACBZKZMTWQGLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O3.C30H34N8O4S2.C30H32N8O3.C29H29FN6OS.2H2O.4H2/c1-3-38-17-12-24(13-18-38)6-7-25-21-26-22-34-33(36-31(26)39(32(25)40)28-14-19-41-20-15-28)35-27-8-10-29(11-9-27)42-30-5-4-16-37(2)23-30;1-4-5-22-16-23-17-31-30(32-24-8-6-21(7-9-24)26-19-35(2)12-15-43-26)33-28(23)38(29(22)39)18-25-27(20-36(3)34-25)44(40,41)37-10-13-42-14-11-37;1-3-21-18-22-19-33-30(34-23-4-6-24(7-5-23)41-25-8-12-36(2)13-9-25)35-27(22)38(29(21)39)20-26-28(32-11-10-31-26)37-14-16-40-17-15-37;1-18-9-12-38-26(18)17-36-27-22(13-21(28(36)37)6-5-20-3-4-20)15-32-29(34-27)33-23-7-8-25(24(30)14-23)35-11-10-31-19(2)16-35;;;;;;/h8-11,21-22,24,28,30H,3-5,12-20,23H2,1-2H3,(H,34,35,36);6-9,16-17,20,26H,10-15,18-19H2,1-3H3,(H,31,32,33);1,4-7,10-11,18-19,25H,8-9,12-17,20H2,2H3,(H,33,34,35);7-9,12-15,19-20,31H,3-4,10-11,16-17H2,1-2H3,(H,32,33,34);2*1H2;4*1H.

What are the key properties of 6-(2-cyclopropylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-methylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[(3-morpholin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-morpholin-4-ylsulfonylpyrazol-3-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

6-(2-cyclopropylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-methylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[(3-morpholin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-morpholin-4-ylsulfonylpyrazol-3-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate has a molecular weight of 2330.92 g/mol, XLogP of 13.52, 25 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-cyclopropylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[(3-methylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-ethylpiperidin-4-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[(3-morpholin-4-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(1-methyl-4-morpholin-4-ylsulfonylpyrazol-3-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate is sourced from PubChem (CID 158044899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).