1-[4,7-difluoro-5-[5-isocyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]propan-1-one

C26H24F2N8O2 — CID 140890821

About 1-[4,7-difluoro-5-[5-isocyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]propan-1-one

1-[4,7-difluoro-5-[5-isocyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]propan-1-one (PubChem CID 140890821) has the molecular formula C26H24F2N8O2 and a molecular weight of 518.53 g/mol. Its IUPAC name is 1-[4,7-difluoro-5-[5-isocyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4,7-difluoro-5-[5-isocyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]propan-1-one
• PubChem CID: 140890821
• Molecular Formula: C26H24F2N8O2
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.20
• IUPAC Name: 1-[4,7-difluoro-5-[5-isocyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]propan-1-one
• SMILES: [C-]#[N+]c1c(Nc2ccc(N3CCNCC3)cn2)ncnc1Oc1cc(F)c2c(cc(C)n2C(=O)CC)c1F
• InChI: InChI=1S/C26H24F2N8O2/c1-4-21(37)36-15(2)11-17-22(28)19(12-18(27)24(17)36)38-26-23(29-3)25(32-14-33-26)34-20-6-5-16(13-31-20)35-9-7-30-8-10-35/h5-6,11-14,30H,4,7-10H2,1-2H3,(H,31,32,33,34)
• InChIKey: DEFLPECEDASLPV-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 101.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4,7-difluoro-5-[5-isocyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]propan-1-one?

The IUPAC name of 1-[4,7-difluoro-5-[5-isocyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]propan-1-one (CID 140890821) is 1-[4,7-difluoro-5-[5-isocyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]propan-1-one.

What is the SMILES notation for 1-[4,7-difluoro-5-[5-isocyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]propan-1-one?

The canonical SMILES for 1-[4,7-difluoro-5-[5-isocyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]propan-1-one is [C-]#[N+]c1c(Nc2ccc(N3CCNCC3)cn2)ncnc1Oc1cc(F)c2c(cc(C)n2C(=O)CC)c1F.

What is the InChIKey of 1-[4,7-difluoro-5-[5-isocyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]propan-1-one?

The InChIKey is DEFLPECEDASLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N8O2/c1-4-21(37)36-15(2)11-17-22(28)19(12-18(27)24(17)36)38-26-23(29-3)25(32-14-33-26)34-20-6-5-16(13-31-20)35-9-7-30-8-10-35/h5-6,11-14,30H,4,7-10H2,1-2H3,(H,31,32,33,34).

What are the key properties of 1-[4,7-difluoro-5-[5-isocyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]propan-1-one?

1-[4,7-difluoro-5-[5-isocyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]propan-1-one has a molecular weight of 518.53 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,7-difluoro-5-[5-isocyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]propan-1-one is sourced from PubChem (CID 140890821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).