2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[1-[[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-[(E)-prop-1-enyl]pyrazol-3-yl]-6-piperazin-1-ylpyrimidin-4-amine

C47H50F4N16O2 — CID 126732651

About 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[1-[[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-[(E)-prop-1-enyl]pyrazol-3-yl]-6-piperazin-1-ylpyrimidin-4-amine

2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[1-[[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-[(E)-prop-1-enyl]pyrazol-3-yl]-6-piperazin-1-ylpyrimidin-4-amine (PubChem CID 126732651) has the molecular formula C47H50F4N16O2 and a molecular weight of 947.02 g/mol. Its IUPAC name is 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[1-[[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-[(E)-prop-1-enyl]pyrazol-3-yl]-6-piperazin-1-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[1-[[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-[(E)-prop-1-enyl]pyrazol-3-yl]-6-piperazin-1-ylpyrimidin-4-amine
• PubChem CID: 126732651
• Molecular Formula: C47H50F4N16O2
• Molecular Weight: 947.02 g/mol
• Exact Mass: 946.42
• IUPAC Name: 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[1-[[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-[(E)-prop-1-enyl]pyrazol-3-yl]-6-piperazin-1-ylpyrimidin-4-amine
• SMILES: C/C=C/c1cc(Nc2cc(N3CCNCC3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)nn1CC1CN(c2cc(Nc3cc(C)n(C)n3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)CCN1C
• InChI: InChI=1S/C47H50F4N16O2/c1-7-8-28-18-39(56-36-21-40(65-11-9-52-10-12-65)59-46(57-36)68-34-19-32(48)44-30(42(34)50)15-25(2)53-44)62-67(28)24-29-23-66(14-13-63(29)5)41-22-37(55-38-17-27(4)64(6)61-38)58-47(60-41)69-35-20-33(49)45-31(43(35)51)16-26(3)54-45/h7-8,15-22,29,52-54H,9-14,23-24H2,1-6H3,(H,55,58,60,61)(H,56,57,59,62)/b8-7+
• InChIKey: WJBUGPQAXDXCLC-BQYQJAHWSA-N
• XLogP: 7.98
• TPSA: 183.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.02
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[1-[[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-[(E)-prop-1-enyl]pyrazol-3-yl]-6-piperazin-1-ylpyrimidin-4-amine (CID 126732651) is 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[1-[[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-[(E)-prop-1-enyl]pyrazol-3-yl]-6-piperazin-1-ylpyrimidin-4-amine.

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

The canonical SMILES for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[1-[[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-[(E)-prop-1-enyl]pyrazol-3-yl]-6-piperazin-1-ylpyrimidin-4-amine is C/C=C/c1cc(Nc2cc(N3CCNCC3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)nn1CC1CN(c2cc(Nc3cc(C)n(C)n3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)CCN1C.

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

The InChIKey is WJBUGPQAXDXCLC-BQYQJAHWSA-N. The full InChI is InChI=1S/C47H50F4N16O2/c1-7-8-28-18-39(56-36-21-40(65-11-9-52-10-12-65)59-46(57-36)68-34-19-32(48)44-30(42(34)50)15-25(2)53-44)62-67(28)24-29-23-66(14-13-63(29)5)41-22-37(55-38-17-27(4)64(6)61-38)58-47(60-41)69-35-20-33(49)45-31(43(35)51)16-26(3)54-45/h7-8,15-22,29,52-54H,9-14,23-24H2,1-6H3,(H,55,58,60,61)(H,56,57,59,62)/b8-7+.

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

2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[1-[[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-[(E)-prop-1-enyl]pyrazol-3-yl]-6-piperazin-1-ylpyrimidin-4-amine has a molecular weight of 947.02 g/mol, XLogP of 7.98, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[1-[[4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methyl]-5-[(E)-prop-1-enyl]pyrazol-3-yl]-6-piperazin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 126732651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).