N-[1-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-5-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]hex-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-1-prop-2-enylpiperazin-2-yl]-5-methylpyrazol-3-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-amine

C74H79F5N24O5S — CID 163647366

About N-[1-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-5-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]hex-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-1-prop-2-enylpiperazin-2-yl]-5-methylpyrazol-3-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-amine

N-[1-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-5-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]hex-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-1-prop-2-enylpiperazin-2-yl]-5-methylpyrazol-3-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 163647366) has the molecular formula C74H79F5N24O5S and a molecular weight of 1511.67 g/mol. Its IUPAC name is N-[1-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-5-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]hex-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-1-prop-2-enylpiperazin-2-yl]-5-methylpyrazol-3-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[1-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-5-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]hex-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-1-prop-2-enylpiperazin-2-yl]-5-methylpyrazol-3-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-amine
• PubChem CID: 163647366
• Molecular Formula: C74H79F5N24O5S
• Molecular Weight: 1511.67 g/mol
• Exact Mass: 1510.63
• IUPAC Name: N-[1-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-5-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]hex-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-1-prop-2-enylpiperazin-2-yl]-5-methylpyrazol-3-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-amine
• SMILES: C=CCN1CCN(c2cc(Nc3cc(/C=C/CCC(C)N4CCN(c5cc(Nc6cc(/C=C/C)[nH]n6)nc(Oc6cc(F)c7[nH]c(C)cc7c6F)n5)CC4)[nH]n3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)CC1n1nc(Nc2cc(N3CCN(S(C)(=O)=O)CC3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)cc1C
• InChI: InChI=1S/C74H79F5N24O5S/c1-9-13-46-33-60(94-92-46)83-57-37-63(90-73(86-57)107-55-35-51(75)70-49(68(55)78)30-42(4)81-70)98-21-19-97(20-22-98)44(6)14-11-12-15-47-34-61(95-93-47)84-58-39-65(91-74(87-58)108-56-36-52(76)71-50(69(56)79)31-43(5)82-71)101-24-23-100(18-10-2)66(40-101)103-45(7)32-62(96-103)85-59-38-64(99-25-27-102(28-26-99)109(8,104)105)89-72(88-59)106-54-17-16-53-48(67(54)77)29-41(3)80-53/h9-10,12-13,15-17,29-39,44,66,80-82H,2,11,14,18-28,40H2,1,3-8H3,(H,85,88,89,96)(H2,83,86,90,92,94)(H2,84,87,91,93,95)/b13-9+,15-12+
• InChIKey: IJJOEICHVROWAC-OGGMOHOESA-N
• XLogP: 13.31
• TPSA: 317.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1511.67
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-5-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]hex-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-1-prop-2-enylpiperazin-2-yl]-5-methylpyrazol-3-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-amine?

The IUPAC name of N-[1-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-5-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]hex-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-1-prop-2-enylpiperazin-2-yl]-5-methylpyrazol-3-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-amine (CID 163647366) is N-[1-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-5-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]hex-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-1-prop-2-enylpiperazin-2-yl]-5-methylpyrazol-3-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-amine.

What is the SMILES notation for N-[1-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-5-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]hex-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-1-prop-2-enylpiperazin-2-yl]-5-methylpyrazol-3-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-amine?

The canonical SMILES for N-[1-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-5-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]hex-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-1-prop-2-enylpiperazin-2-yl]-5-methylpyrazol-3-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-amine is C=CCN1CCN(c2cc(Nc3cc(/C=C/CCC(C)N4CCN(c5cc(Nc6cc(/C=C/C)[nH]n6)nc(Oc6cc(F)c7[nH]c(C)cc7c6F)n5)CC4)[nH]n3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)CC1n1nc(Nc2cc(N3CCN(S(C)(=O)=O)CC3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)cc1C.

What is the InChIKey of N-[1-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-5-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]hex-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-1-prop-2-enylpiperazin-2-yl]-5-methylpyrazol-3-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-amine?

The InChIKey is IJJOEICHVROWAC-OGGMOHOESA-N. The full InChI is InChI=1S/C74H79F5N24O5S/c1-9-13-46-33-60(94-92-46)83-57-37-63(90-73(86-57)107-55-35-51(75)70-49(68(55)78)30-42(4)81-70)98-21-19-97(20-22-98)44(6)14-11-12-15-47-34-61(95-93-47)84-58-39-65(91-74(87-58)108-56-36-52(76)71-50(69(56)79)31-43(5)82-71)101-24-23-100(18-10-2)66(40-101)103-45(7)32-62(96-103)85-59-38-64(99-25-27-102(28-26-99)109(8,104)105)89-72(88-59)106-54-17-16-53-48(67(54)77)29-41(3)80-53/h9-10,12-13,15-17,29-39,44,66,80-82H,2,11,14,18-28,40H2,1,3-8H3,(H,85,88,89,96)(H2,83,86,90,92,94)(H2,84,87,91,93,95)/b13-9+,15-12+.

What are the key properties of N-[1-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-5-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]hex-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-1-prop-2-enylpiperazin-2-yl]-5-methylpyrazol-3-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-amine?

N-[1-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-5-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]hex-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-1-prop-2-enylpiperazin-2-yl]-5-methylpyrazol-3-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 1511.67 g/mol, XLogP of 13.31, 25 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-5-[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperazin-1-yl]hex-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-1-prop-2-enylpiperazin-2-yl]-5-methylpyrazol-3-yl]-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 163647366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).