1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol

C96H112Cl4N28O4 — CID 157370672

About 1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 157370672) has the molecular formula C96H112Cl4N28O4 and a molecular weight of 1863.96 g/mol. Its IUPAC name is 1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
• PubChem CID: 157370672
• Molecular Formula: C96H112Cl4N28O4
• Molecular Weight: 1863.96 g/mol
• Exact Mass: 1860.82
• IUPAC Name: 1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
• SMILES: Cc1cc(CCCNc2ccnc3cc(Cl)ccc23)nc(Nc2cnn(CC(C)(C)O)c2)n1.Cc1cc(CCCNc2ccnc3cc(Cl)ccc23)nc(Nc2cnn(CC(C)(C)O)c2)n1.Cc1cc(CCCNc2ccnc3cc(Cl)ccc23)nc(Nc2cnn(CC(C)(C)O)c2)n1.Cc1cc(CCCNc2ccnc3cc(Cl)ccc23)nc(Nc2cnn(CC(C)(C)O)c2)n1
• InChI: InChI=1S/4C24H28ClN7O/c4*1-16-11-18(30-23(29-16)31-19-13-28-32(14-19)15-24(2,3)33)5-4-9-26-21-8-10-27-22-12-17(25)6-7-20(21)22/h4*6-8,10-14,33H,4-5,9,15H2,1-3H3,(H,26,27)(H,29,30,31)
• InChIKey: BJSMDJHFKPLSGF-UHFFFAOYSA-N
• XLogP: 18.97
• TPSA: 403.12 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 36
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1863.96
LogP ≤ 5	18.97
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?

The IUPAC name of 1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol (CID 157370672) is 1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?

The canonical SMILES for 1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is Cc1cc(CCCNc2ccnc3cc(Cl)ccc23)nc(Nc2cnn(CC(C)(C)O)c2)n1.Cc1cc(CCCNc2ccnc3cc(Cl)ccc23)nc(Nc2cnn(CC(C)(C)O)c2)n1.Cc1cc(CCCNc2ccnc3cc(Cl)ccc23)nc(Nc2cnn(CC(C)(C)O)c2)n1.Cc1cc(CCCNc2ccnc3cc(Cl)ccc23)nc(Nc2cnn(CC(C)(C)O)c2)n1.

What is the InChIKey of 1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?

The InChIKey is BJSMDJHFKPLSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C24H28ClN7O/c4*1-16-11-18(30-23(29-16)31-19-13-28-32(14-19)15-24(2,3)33)5-4-9-26-21-8-10-27-22-12-17(25)6-7-20(21)22/h4*6-8,10-14,33H,4-5,9,15H2,1-3H3,(H,26,27)(H,29,30,31).

What are the key properties of 1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?

1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 1863.96 g/mol, XLogP of 18.97, 36 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 157370672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).