4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide

C22H22ClN7O2 — CID 170563489

About 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide

4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide (PubChem CID 170563489) has the molecular formula C22H22ClN7O2 and a molecular weight of 451.92 g/mol. Its IUPAC name is 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide
• PubChem CID: 170563489
• Molecular Formula: C22H22ClN7O2
• Molecular Weight: 451.92 g/mol
• Exact Mass: 451.15
• IUPAC Name: 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide
• SMILES: CN(C)Cc1cccc(NC(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3Cl)co2)c1
• InChI: InChI=1S/C22H22ClN7O2/c1-29(2)12-14-5-4-6-16(9-14)26-21(31)18-10-15(13-32-18)20-17(23)11-24-22(28-20)27-19-7-8-25-30(19)3/h4-11,13H,12H2,1-3H3,(H,26,31)(H,24,27,28)
• InChIKey: KSNFYTDQKZFELA-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 101.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.92
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide?

The IUPAC name of 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide (CID 170563489) is 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide.

What is the SMILES notation for 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide?

The canonical SMILES for 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide is CN(C)Cc1cccc(NC(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3Cl)co2)c1.

What is the InChIKey of 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide?

The InChIKey is KSNFYTDQKZFELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O2/c1-29(2)12-14-5-4-6-16(9-14)26-21(31)18-10-15(13-32-18)20-17(23)11-24-22(28-20)27-19-7-8-25-30(19)3/h4-11,13H,12H2,1-3H3,(H,26,31)(H,24,27,28).

What are the key properties of 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide?

4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide has a molecular weight of 451.92 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-[(dimethylamino)methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 170563489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).