cyclopropyl-[4-fluoro-5-[5-isocyano-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]methanone

C29H28FN7O2 — CID 140890835

About cyclopropyl-[4-fluoro-5-[5-isocyano-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]methanone

cyclopropyl-[4-fluoro-5-[5-isocyano-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]methanone (PubChem CID 140890835) has the molecular formula C29H28FN7O2 and a molecular weight of 525.59 g/mol. Its IUPAC name is cyclopropyl-[4-fluoro-5-[5-isocyano-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[4-fluoro-5-[5-isocyano-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]methanone
• PubChem CID: 140890835
• Molecular Formula: C29H28FN7O2
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.23
• IUPAC Name: cyclopropyl-[4-fluoro-5-[5-isocyano-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]methanone
• SMILES: [C-]#[N+]c1c(Nc2ccc(N3CCN(C)CC3)cc2)ncnc1Oc1ccc2c(cc(C)n2C(=O)C2CC2)c1F
• InChI: InChI=1S/C29H28FN7O2/c1-18-16-22-23(37(18)29(38)19-4-5-19)10-11-24(25(22)30)39-28-26(31-2)27(32-17-33-28)34-20-6-8-21(9-7-20)36-14-12-35(3)13-15-36/h6-11,16-17,19H,4-5,12-15H2,1,3H3,(H,32,33,34)
• InChIKey: HNNXUUGHFABSFK-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 79.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-fluoro-5-[5-isocyano-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]methanone?

The IUPAC name of cyclopropyl-[4-fluoro-5-[5-isocyano-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]methanone (CID 140890835) is cyclopropyl-[4-fluoro-5-[5-isocyano-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]methanone.

What is the SMILES notation for cyclopropyl-[4-fluoro-5-[5-isocyano-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]methanone?

The canonical SMILES for cyclopropyl-[4-fluoro-5-[5-isocyano-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]methanone is [C-]#[N+]c1c(Nc2ccc(N3CCN(C)CC3)cc2)ncnc1Oc1ccc2c(cc(C)n2C(=O)C2CC2)c1F.

What is the InChIKey of cyclopropyl-[4-fluoro-5-[5-isocyano-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]methanone?

The InChIKey is HNNXUUGHFABSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O2/c1-18-16-22-23(37(18)29(38)19-4-5-19)10-11-24(25(22)30)39-28-26(31-2)27(32-17-33-28)34-20-6-8-21(9-7-20)36-14-12-35(3)13-15-36/h6-11,16-17,19H,4-5,12-15H2,1,3H3,(H,32,33,34).

What are the key properties of cyclopropyl-[4-fluoro-5-[5-isocyano-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]methanone?

cyclopropyl-[4-fluoro-5-[5-isocyano-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]methanone has a molecular weight of 525.59 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[4-fluoro-5-[5-isocyano-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]methanone is sourced from PubChem (CID 140890835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).