1,7-diethyl-8-[4-[4-[[4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-methylsulfonylphenyl]methyl]piperazin-1-yl]anilino]-3-(2-fluoro-4-methylsulfonylphenyl)-6H-pyrido[2,3-b]azepin-2-one

C58H64FN11O6S2 — CID 123730697

About 1,7-diethyl-8-[4-[4-[[4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-methylsulfonylphenyl]methyl]piperazin-1-yl]anilino]-3-(2-fluoro-4-methylsulfonylphenyl)-6H-pyrido[2,3-b]azepin-2-one

1,7-diethyl-8-[4-[4-[[4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-methylsulfonylphenyl]methyl]piperazin-1-yl]anilino]-3-(2-fluoro-4-methylsulfonylphenyl)-6H-pyrido[2,3-b]azepin-2-one (PubChem CID 123730697) has the molecular formula C58H64FN11O6S2 and a molecular weight of 1094.35 g/mol. Its IUPAC name is 1,7-diethyl-8-[4-[4-[[4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-methylsulfonylphenyl]methyl]piperazin-1-yl]anilino]-3-(2-fluoro-4-methylsulfonylphenyl)-6H-pyrido[2,3-b]azepin-2-one.

Molecular Properties

• Compound Name: 1,7-diethyl-8-[4-[4-[[4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-methylsulfonylphenyl]methyl]piperazin-1-yl]anilino]-3-(2-fluoro-4-methylsulfonylphenyl)-6H-pyrido[2,3-b]azepin-2-one
• PubChem CID: 123730697
• Molecular Formula: C58H64FN11O6S2
• Molecular Weight: 1094.35 g/mol
• Exact Mass: 1093.45
• IUPAC Name: 1,7-diethyl-8-[4-[4-[[4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-methylsulfonylphenyl]methyl]piperazin-1-yl]anilino]-3-(2-fluoro-4-methylsulfonylphenyl)-6H-pyrido[2,3-b]azepin-2-one
• SMILES: CCC1=C(Nc2ccc(N3CCN(Cc4ccc(-c5cc6cnc(Nc7ccc(N8CCN(C)CC8)cc7)nc6n(CC)c5=O)c(S(C)(=O)=O)c4)CC3)cc2)N=c2c(cc(-c3ccc(S(C)(=O)=O)cc3F)c(=O)n2CC)=CC1
• InChI: InChI=1S/C58H64FN11O6S2/c1-7-39-11-12-40-33-49(47-23-21-46(35-51(47)59)77(5,73)74)56(71)69(8-2)54(40)63-53(39)61-42-13-17-45(18-14-42)68-30-26-66(27-31-68)37-38-10-22-48(52(32-38)78(6,75)76)50-34-41-36-60-58(64-55(41)70(9-3)57(50)72)62-43-15-19-44(20-16-43)67-28-24-65(4)25-29-67/h10,12-23,32-36,61H,7-9,11,24-31,37H2,1-6H3,(H,60,62,64)
• InChIKey: HJXQWBAQUYAIDP-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 187.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.35
LogP ≤ 5	6.63
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 1,7-diethyl-8-[4-[4-[[4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-methylsulfonylphenyl]methyl]piperazin-1-yl]anilino]-3-(2-fluoro-4-methylsulfonylphenyl)-6H-pyrido[2,3-b]azepin-2-one?

The IUPAC name of 1,7-diethyl-8-[4-[4-[[4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-methylsulfonylphenyl]methyl]piperazin-1-yl]anilino]-3-(2-fluoro-4-methylsulfonylphenyl)-6H-pyrido[2,3-b]azepin-2-one (CID 123730697) is 1,7-diethyl-8-[4-[4-[[4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-methylsulfonylphenyl]methyl]piperazin-1-yl]anilino]-3-(2-fluoro-4-methylsulfonylphenyl)-6H-pyrido[2,3-b]azepin-2-one.

What is the SMILES notation for 1,7-diethyl-8-[4-[4-[[4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-methylsulfonylphenyl]methyl]piperazin-1-yl]anilino]-3-(2-fluoro-4-methylsulfonylphenyl)-6H-pyrido[2,3-b]azepin-2-one?

The canonical SMILES for 1,7-diethyl-8-[4-[4-[[4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-methylsulfonylphenyl]methyl]piperazin-1-yl]anilino]-3-(2-fluoro-4-methylsulfonylphenyl)-6H-pyrido[2,3-b]azepin-2-one is CCC1=C(Nc2ccc(N3CCN(Cc4ccc(-c5cc6cnc(Nc7ccc(N8CCN(C)CC8)cc7)nc6n(CC)c5=O)c(S(C)(=O)=O)c4)CC3)cc2)N=c2c(cc(-c3ccc(S(C)(=O)=O)cc3F)c(=O)n2CC)=CC1.

What is the InChIKey of 1,7-diethyl-8-[4-[4-[[4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-methylsulfonylphenyl]methyl]piperazin-1-yl]anilino]-3-(2-fluoro-4-methylsulfonylphenyl)-6H-pyrido[2,3-b]azepin-2-one?

The InChIKey is HJXQWBAQUYAIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64FN11O6S2/c1-7-39-11-12-40-33-49(47-23-21-46(35-51(47)59)77(5,73)74)56(71)69(8-2)54(40)63-53(39)61-42-13-17-45(18-14-42)68-30-26-66(27-31-68)37-38-10-22-48(52(32-38)78(6,75)76)50-34-41-36-60-58(64-55(41)70(9-3)57(50)72)62-43-15-19-44(20-16-43)67-28-24-65(4)25-29-67/h10,12-23,32-36,61H,7-9,11,24-31,37H2,1-6H3,(H,60,62,64).

What are the key properties of 1,7-diethyl-8-[4-[4-[[4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-methylsulfonylphenyl]methyl]piperazin-1-yl]anilino]-3-(2-fluoro-4-methylsulfonylphenyl)-6H-pyrido[2,3-b]azepin-2-one?

1,7-diethyl-8-[4-[4-[[4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-methylsulfonylphenyl]methyl]piperazin-1-yl]anilino]-3-(2-fluoro-4-methylsulfonylphenyl)-6H-pyrido[2,3-b]azepin-2-one has a molecular weight of 1094.35 g/mol, XLogP of 6.63, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1,7-diethyl-8-[4-[4-[[4-[8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-methylsulfonylphenyl]methyl]piperazin-1-yl]anilino]-3-(2-fluoro-4-methylsulfonylphenyl)-6H-pyrido[2,3-b]azepin-2-one is sourced from PubChem (CID 123730697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).