4-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile

C28H30F2N8O — CID 122520738

About 4-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile

4-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile (PubChem CID 122520738) has the molecular formula C28H30F2N8O and a molecular weight of 532.60 g/mol. Its IUPAC name is 4-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 122520738
• Molecular Formula: C28H30F2N8O
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.25
• IUPAC Name: 4-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
• SMILES: CCN1CCN(c2ccc(Nc3ncnc(Oc4cc(F)c5c(cc(C)n5C(C)C)c4F)c3C#N)nc2)CC1
• InChI: InChI=1S/C28H30F2N8O/c1-5-36-8-10-37(11-9-36)19-6-7-24(32-15-19)35-27-21(14-31)28(34-16-33-27)39-23-13-22(29)26-20(25(23)30)12-18(4)38(26)17(2)3/h6-7,12-13,15-17H,5,8-11H2,1-4H3,(H,32,33,34,35)
• InChIKey: UJUVEUUIMAMVFW-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 95.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile (CID 122520738) is 4-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile is CCN1CCN(c2ccc(Nc3ncnc(Oc4cc(F)c5c(cc(C)n5C(C)C)c4F)c3C#N)nc2)CC1.

What is the InChIKey of 4-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is UJUVEUUIMAMVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8O/c1-5-36-8-10-37(11-9-36)19-6-7-24(32-15-19)35-27-21(14-31)28(34-16-33-27)39-23-13-22(29)26-20(25(23)30)12-18(4)38(26)17(2)3/h6-7,12-13,15-17H,5,8-11H2,1-4H3,(H,32,33,34,35).

What are the key properties of 4-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?

4-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 532.60 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 122520738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).