2-[4-[4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C61H60F3N13O3 — CID 123585130

About 2-[4-[4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

2-[4-[4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 123585130) has the molecular formula C61H60F3N13O3 and a molecular weight of 1080.23 g/mol. Its IUPAC name is 2-[4-[4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 123585130
• Molecular Formula: C61H60F3N13O3
• Molecular Weight: 1080.23 g/mol
• Exact Mass: 1079.49
• IUPAC Name: 2-[4-[4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC#Cc1cc2cnc(Nc3ccc(N4CCN(CCC#Cc5cc6cnc(Nc7ccc(N8CCN(C)CC8)cc7)nc6n(Cc6ccccc6N6CCOCC6)c5=O)CC4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O
• InChI: InChI=1S/C61H60F3N13O3/c1-3-10-43-37-47-39-65-59(69-55(47)76(57(43)78)41-45-12-4-6-14-53(45)61(62,63)64)67-50-18-22-52(23-19-50)74-31-27-72(28-32-74)24-9-8-11-44-38-48-40-66-60(68-49-16-20-51(21-17-49)73-29-25-71(2)26-30-73)70-56(48)77(58(44)79)42-46-13-5-7-15-54(46)75-33-35-80-36-34-75/h4-7,12-23,37-40H,9,24-36,41-42H2,1-2H3,(H,65,67,69)(H,66,68,70)
• InChIKey: JHPUOSUOFZUYPZ-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 145.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.23
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 2-[4-[4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-[4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 123585130) is 2-[4-[4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-[4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-[4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CC#Cc1cc2cnc(Nc3ccc(N4CCN(CCC#Cc5cc6cnc(Nc7ccc(N8CCN(C)CC8)cc7)nc6n(Cc6ccccc6N6CCOCC6)c5=O)CC4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.

What is the InChIKey of 2-[4-[4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is JHPUOSUOFZUYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H60F3N13O3/c1-3-10-43-37-47-39-65-59(69-55(47)76(57(43)78)41-45-12-4-6-14-53(45)61(62,63)64)67-50-18-22-52(23-19-50)74-31-27-72(28-32-74)24-9-8-11-44-38-48-40-66-60(68-49-16-20-51(21-17-49)73-29-25-71(2)26-30-73)70-56(48)77(58(44)79)42-46-13-5-7-15-54(46)75-33-35-80-36-34-75/h4-7,12-23,37-40H,9,24-36,41-42H2,1-2H3,(H,65,67,69)(H,66,68,70).

What are the key properties of 2-[4-[4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

2-[4-[4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1080.23 g/mol, XLogP of 8.02, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-6-yl]but-3-ynyl]piperazin-1-yl]anilino]-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 123585130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).