6-[2-chloro-4-[[4-[4-[[6-(2-chlorophenyl)-8-(3,4-dihydro-2H-thiochromen-3-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]phenyl]-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C68H62Cl2N12O4S — CID 123177193

About 6-[2-chloro-4-[[4-[4-[[6-(2-chlorophenyl)-8-(3,4-dihydro-2H-thiochromen-3-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]phenyl]-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-[[4-[4-[[6-(2-chlorophenyl)-8-(3,4-dihydro-2H-thiochromen-3-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]phenyl]-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 123177193) has the molecular formula C68H62Cl2N12O4S and a molecular weight of 1214.30 g/mol. Its IUPAC name is 6-[2-chloro-4-[[4-[4-[[6-(2-chlorophenyl)-8-(3,4-dihydro-2H-thiochromen-3-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]phenyl]-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-chloro-4-[[4-[4-[[6-(2-chlorophenyl)-8-(3,4-dihydro-2H-thiochromen-3-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]phenyl]-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 123177193
• Molecular Formula: C68H62Cl2N12O4S
• Molecular Weight: 1214.30 g/mol
• Exact Mass: 1212.41
• IUPAC Name: 6-[2-chloro-4-[[4-[4-[[6-(2-chlorophenyl)-8-(3,4-dihydro-2H-thiochromen-3-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]phenyl]-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4cc(-c5ccc(CN6CCN(c7ccc(Nc8ncc9cc(-c%10ccccc%10Cl)c(=O)n(C%10CSc%11ccccc%11C%10)c9n8)cc7)CC6)cc5Cl)c(=O)n(C5C(=O)c6ccccc6OC5(C)C)c4n3)cc2)CC1
• InChI: InChI=1S/C68H62Cl2N12O4S/c1-68(2)61(60(83)53-12-6-8-14-58(53)86-68)82-63-45(39-72-67(76-63)74-47-17-21-48(22-18-47)79-30-26-77(3)27-31-79)37-55(65(82)85)52-25-16-42(34-57(52)70)40-78-28-32-80(33-29-78)49-23-19-46(20-24-49)73-66-71-38-44-36-54(51-11-5-7-13-56(51)69)64(84)81(62(44)75-66)50-35-43-10-4-9-15-59(43)87-41-50/h4-25,34,36-39,50,61H,26-33,35,40-41H2,1-3H3,(H,71,73,75)(H,72,74,76)
• InChIKey: FMKCUVDFBCSLGH-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 158.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.30
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-[[4-[4-[[6-(2-chlorophenyl)-8-(3,4-dihydro-2H-thiochromen-3-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]phenyl]-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-[[4-[4-[[6-(2-chlorophenyl)-8-(3,4-dihydro-2H-thiochromen-3-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]phenyl]-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 123177193) is 6-[2-chloro-4-[[4-[4-[[6-(2-chlorophenyl)-8-(3,4-dihydro-2H-thiochromen-3-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]phenyl]-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-chloro-4-[[4-[4-[[6-(2-chlorophenyl)-8-(3,4-dihydro-2H-thiochromen-3-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]phenyl]-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-chloro-4-[[4-[4-[[6-(2-chlorophenyl)-8-(3,4-dihydro-2H-thiochromen-3-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]phenyl]-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4cc(-c5ccc(CN6CCN(c7ccc(Nc8ncc9cc(-c%10ccccc%10Cl)c(=O)n(C%10CSc%11ccccc%11C%10)c9n8)cc7)CC6)cc5Cl)c(=O)n(C5C(=O)c6ccccc6OC5(C)C)c4n3)cc2)CC1.

What is the InChIKey of 6-[2-chloro-4-[[4-[4-[[6-(2-chlorophenyl)-8-(3,4-dihydro-2H-thiochromen-3-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]phenyl]-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is FMKCUVDFBCSLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H62Cl2N12O4S/c1-68(2)61(60(83)53-12-6-8-14-58(53)86-68)82-63-45(39-72-67(76-63)74-47-17-21-48(22-18-47)79-30-26-77(3)27-31-79)37-55(65(82)85)52-25-16-42(34-57(52)70)40-78-28-32-80(33-29-78)49-23-19-46(20-24-49)73-66-71-38-44-36-54(51-11-5-7-13-56(51)69)64(84)81(62(44)75-66)50-35-43-10-4-9-15-59(43)87-41-50/h4-25,34,36-39,50,61H,26-33,35,40-41H2,1-3H3,(H,71,73,75)(H,72,74,76).

What are the key properties of 6-[2-chloro-4-[[4-[4-[[6-(2-chlorophenyl)-8-(3,4-dihydro-2H-thiochromen-3-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]phenyl]-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

6-[2-chloro-4-[[4-[4-[[6-(2-chlorophenyl)-8-(3,4-dihydro-2H-thiochromen-3-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]phenyl]-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1214.30 g/mol, XLogP of 12.58, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-[[4-[4-[[6-(2-chlorophenyl)-8-(3,4-dihydro-2H-thiochromen-3-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]phenyl]-8-(2,2-dimethyl-4-oxo-3H-chromen-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 123177193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).