8-[(3-chloro-2-pyridinyl)methyl]-6-(3-methylbut-1-ynyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-(2-methoxyethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[(2-ethylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-propan-2-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one

C121H133ClN26O6 — CID 159939224

About 8-[(3-chloro-2-pyridinyl)methyl]-6-(3-methylbut-1-ynyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-(2-methoxyethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[(2-ethylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-propan-2-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one

8-[(3-chloro-2-pyridinyl)methyl]-6-(3-methylbut-1-ynyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-(2-methoxyethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[(2-ethylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-propan-2-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159939224) has the molecular formula C121H133ClN26O6 and a molecular weight of 2083.02 g/mol. Its IUPAC name is 8-[(3-chloro-2-pyridinyl)methyl]-6-(3-methylbut-1-ynyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-(2-methoxyethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[(2-ethylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-propan-2-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[(3-chloro-2-pyridinyl)methyl]-6-(3-methylbut-1-ynyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-(2-methoxyethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[(2-ethylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-propan-2-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159939224
• Molecular Formula: C121H133ClN26O6
• Molecular Weight: 2083.02 g/mol
• Exact Mass: 2081.06
• IUPAC Name: 8-[(3-chloro-2-pyridinyl)methyl]-6-(3-methylbut-1-ynyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-(2-methoxyethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[(2-ethylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-propan-2-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCOC#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(Cc2cnccc2C(C)C)c1=O.CCc1ccccc1Cn1c(=O)c(C#CC2CC2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.COCCn1c(=O)c(C#CC2=CCCC2)cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc21.Cc1cc(Nc2ncc3cc(C#CC(C)C)c(=O)n(Cc4ncccc4Cl)c3n2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C32H34N6O.C31H35N7O2.C30H32ClN7O.C28H32N6O2/c1-3-24-6-4-5-7-26(24)22-38-30-27(20-25(31(38)39)11-10-23-8-9-23)21-33-32(35-30)34-28-12-14-29(15-13-28)37-18-16-36(2)17-19-37;1-5-40-15-9-23-17-24-19-34-31(35-26-6-7-28(22(4)16-26)37-13-11-32-12-14-37)36-29(24)38(30(23)39)20-25-18-33-10-8-27(25)21(2)3;1-20(2)7-8-22-17-23-18-33-30(35-28(23)38(29(22)39)19-26-25(31)6-5-11-32-26)34-24-9-10-27(21(3)16-24)37-14-12-36(4)13-15-37;1-36-16-15-34-26-22(17-21(27(34)35)9-8-20-5-2-3-6-20)18-30-28(33-26)32-24-12-10-23(11-13-24)31-25-7-4-14-29-19-25/h4-7,12-15,20-21,23H,3,8-9,16-19,22H2,1-2H3,(H,33,34,35);6-8,10,16-19,21,32H,5,11-14,20H2,1-4H3,(H,34,35,36);5-6,9-11,16-18,20H,12-15,19H2,1-4H3,(H,33,34,35);5,10-13,17-18,25,29,31H,2-4,6-7,14-16,19H2,1H3,(H,30,32,33)
• InChIKey: OAQRZFKFESCDQM-UHFFFAOYSA-N
• XLogP: 17.33
• TPSA: 335.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2083.02
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

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 8-[(3-chloro-2-pyridinyl)methyl]-6-(3-methylbut-1-ynyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-(2-methoxyethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[(2-ethylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-propan-2-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[(3-chloro-2-pyridinyl)methyl]-6-(3-methylbut-1-ynyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-(2-methoxyethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[(2-ethylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-propan-2-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 159939224) is 8-[(3-chloro-2-pyridinyl)methyl]-6-(3-methylbut-1-ynyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-(2-methoxyethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[(2-ethylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-propan-2-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[(3-chloro-2-pyridinyl)methyl]-6-(3-methylbut-1-ynyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-(2-methoxyethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[(2-ethylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-propan-2-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[(3-chloro-2-pyridinyl)methyl]-6-(3-methylbut-1-ynyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-(2-methoxyethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[(2-ethylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-propan-2-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one is CCOC#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(Cc2cnccc2C(C)C)c1=O.CCc1ccccc1Cn1c(=O)c(C#CC2CC2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.COCCn1c(=O)c(C#CC2=CCCC2)cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc21.Cc1cc(Nc2ncc3cc(C#CC(C)C)c(=O)n(Cc4ncccc4Cl)c3n2)ccc1N1CCN(C)CC1.

What is the InChIKey of 8-[(3-chloro-2-pyridinyl)methyl]-6-(3-methylbut-1-ynyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-(2-methoxyethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[(2-ethylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-propan-2-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is OAQRZFKFESCDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O.C31H35N7O2.C30H32ClN7O.C28H32N6O2/c1-3-24-6-4-5-7-26(24)22-38-30-27(20-25(31(38)39)11-10-23-8-9-23)21-33-32(35-30)34-28-12-14-29(15-13-28)37-18-16-36(2)17-19-37;1-5-40-15-9-23-17-24-19-34-31(35-26-6-7-28(22(4)16-26)37-13-11-32-12-14-37)36-29(24)38(30(23)39)20-25-18-33-10-8-27(25)21(2)3;1-20(2)7-8-22-17-23-18-33-30(35-28(23)38(29(22)39)19-26-25(31)6-5-11-32-26)34-24-9-10-27(21(3)16-24)37-14-12-36(4)13-15-37;1-36-16-15-34-26-22(17-21(27(34)35)9-8-20-5-2-3-6-20)18-30-28(33-26)32-24-12-10-23(11-13-24)31-25-7-4-14-29-19-25/h4-7,12-15,20-21,23H,3,8-9,16-19,22H2,1-2H3,(H,33,34,35);6-8,10,16-19,21,32H,5,11-14,20H2,1-4H3,(H,34,35,36);5-6,9-11,16-18,20H,12-15,19H2,1-4H3,(H,33,34,35);5,10-13,17-18,25,29,31H,2-4,6-7,14-16,19H2,1H3,(H,30,32,33).

What are the key properties of 8-[(3-chloro-2-pyridinyl)methyl]-6-(3-methylbut-1-ynyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-(2-methoxyethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[(2-ethylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-propan-2-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

8-[(3-chloro-2-pyridinyl)methyl]-6-(3-methylbut-1-ynyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-(2-methoxyethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[(2-ethylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-propan-2-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2083.02 g/mol, XLogP of 17.33, 25 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-chloro-2-pyridinyl)methyl]-6-(3-methylbut-1-ynyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-(2-methoxyethyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopropylethynyl)-8-[(2-ethylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(4-propan-2-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159939224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).