[5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone

C24H24IN7O — CID 89395487

About [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone

[5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 89395487) has the molecular formula C24H24IN7O and a molecular weight of 553.41 g/mol. Its IUPAC name is [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 89395487
• Molecular Formula: C24H24IN7O
• Molecular Weight: 553.41 g/mol
• Exact Mass: 553.11
• IUPAC Name: [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(CI)ccn5)n4)ccc3[nH]2)CC1
• InChI: InChI=1S/C24H24IN7O/c1-31-8-10-32(11-9-31)23(33)22-14-17-13-18(2-3-19(17)29-22)28-24-27-7-5-20(30-24)21-12-16(15-25)4-6-26-21/h2-7,12-14,29H,8-11,15H2,1H3,(H,27,28,30)
• InChIKey: KAENJVMFOWTWQW-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.41
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 89395487) is [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(CI)ccn5)n4)ccc3[nH]2)CC1.

What is the InChIKey of [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is KAENJVMFOWTWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24IN7O/c1-31-8-10-32(11-9-31)23(33)22-14-17-13-18(2-3-19(17)29-22)28-24-27-7-5-20(30-24)21-12-16(15-25)4-6-26-21/h2-7,12-14,29H,8-11,15H2,1H3,(H,27,28,30).

What are the key properties of [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?

[5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 553.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 89395487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).