N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide

C23H21ClN8OS — CID 59420737

About N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide

N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide (PubChem CID 59420737) has the molecular formula C23H21ClN8OS and a molecular weight of 493.00 g/mol. Its IUPAC name is N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide
• PubChem CID: 59420737
• Molecular Formula: C23H21ClN8OS
• Molecular Weight: 493.00 g/mol
• Exact Mass: 492.12
• IUPAC Name: N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide
• SMILES: Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4Cl)nc3)n2)n[nH]1
• InChI: InChI=1S/C23H21ClN8OS/c1-14-11-20(31-30-14)26-19-12-21(32-9-4-10-32)29-23(28-19)34-15-7-8-18(25-13-15)27-22(33)16-5-2-3-6-17(16)24/h2-3,5-8,11-13H,4,9-10H2,1H3,(H,25,27,33)(H2,26,28,29,30,31)
• InChIKey: BZQYZKQWTFIFNK-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.00
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide?

The IUPAC name of N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide (CID 59420737) is N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide.

What is the SMILES notation for N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide?

The canonical SMILES for N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide is Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4ccccc4Cl)nc3)n2)n[nH]1.

What is the InChIKey of N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide?

The InChIKey is BZQYZKQWTFIFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8OS/c1-14-11-20(31-30-14)26-19-12-21(32-9-4-10-32)29-23(28-19)34-15-7-8-18(25-13-15)27-22(33)16-5-2-3-6-17(16)24/h2-3,5-8,11-13H,4,9-10H2,1H3,(H,25,27,33)(H2,26,28,29,30,31).

What are the key properties of N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide?

N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide has a molecular weight of 493.00 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide is sourced from PubChem (CID 59420737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).