2-[2-(iodomethoxy)propan-2-yl]-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide

C30H37IN10O2 — CID 67989282

About 2-[2-(iodomethoxy)propan-2-yl]-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide

2-[2-(iodomethoxy)propan-2-yl]-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide (PubChem CID 67989282) has the molecular formula C30H37IN10O2 and a molecular weight of 696.60 g/mol. Its IUPAC name is 2-[2-(iodomethoxy)propan-2-yl]-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(iodomethoxy)propan-2-yl]-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide
• PubChem CID: 67989282
• Molecular Formula: C30H37IN10O2
• Molecular Weight: 696.60 g/mol
• Exact Mass: 696.21
• IUPAC Name: 2-[2-(iodomethoxy)propan-2-yl]-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide
• SMILES: Cc1cc(Nc2cc(NC(=O)c3ccnc(C(C)(C)OCI)c3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1
• InChI: InChI=1S/C30H37IN10O2/c1-20-6-7-23(35-29(42)22-8-9-32-25(15-22)30(3,4)43-18-31)16-24(20)36-28-14-21(2)37-41(28)27-17-26(33-19-34-27)38-40-12-10-39(5)11-13-40/h6-9,14-17,19,36H,10-13,18H2,1-5H3,(H,35,42)(H,33,34,38)
• InChIKey: CSJGPOHXFOZQDZ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 125.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.60
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 2-[2-(iodomethoxy)propan-2-yl]-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide?

The IUPAC name of 2-[2-(iodomethoxy)propan-2-yl]-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide (CID 67989282) is 2-[2-(iodomethoxy)propan-2-yl]-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-[2-(iodomethoxy)propan-2-yl]-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide?

The canonical SMILES for 2-[2-(iodomethoxy)propan-2-yl]-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide is Cc1cc(Nc2cc(NC(=O)c3ccnc(C(C)(C)OCI)c3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1.

What is the InChIKey of 2-[2-(iodomethoxy)propan-2-yl]-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide?

The InChIKey is CSJGPOHXFOZQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37IN10O2/c1-20-6-7-23(35-29(42)22-8-9-32-25(15-22)30(3,4)43-18-31)16-24(20)36-28-14-21(2)37-41(28)27-17-26(33-19-34-27)38-40-12-10-39(5)11-13-40/h6-9,14-17,19,36H,10-13,18H2,1-5H3,(H,35,42)(H,33,34,38).

What are the key properties of 2-[2-(iodomethoxy)propan-2-yl]-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide?

2-[2-(iodomethoxy)propan-2-yl]-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide has a molecular weight of 696.60 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(iodomethoxy)propan-2-yl]-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 67989282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).