N-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide

C24H21ClFN7OS — CID 152772239

About N-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide

N-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide (PubChem CID 152772239) has the molecular formula C24H21ClFN7OS and a molecular weight of 510.00 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide
• PubChem CID: 152772239
• Molecular Formula: C24H21ClFN7OS
• Molecular Weight: 510.00 g/mol
• Exact Mass: 509.12
• IUPAC Name: N-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide
• SMILES: CC1=NNC(=Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4cccc(Cl)c4F)cc3)n2)C1
• InChI: InChI=1S/C24H21ClFN7OS/c1-14-12-20(32-31-14)28-19-13-21(33-10-3-11-33)30-24(29-19)35-16-8-6-15(7-9-16)27-23(34)17-4-2-5-18(25)22(17)26/h2,4-9,13H,3,10-12H2,1H3,(H,27,34)(H,28,29,30,32)
• InChIKey: SQOXFOARPHVLJB-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 94.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.00
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide?

The IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide (CID 152772239) is N-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide.

What is the SMILES notation for N-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide?

The canonical SMILES for N-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide is CC1=NNC(=Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)c4cccc(Cl)c4F)cc3)n2)C1.

What is the InChIKey of N-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide?

The InChIKey is SQOXFOARPHVLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN7OS/c1-14-12-20(32-31-14)28-19-13-21(33-10-3-11-33)30-24(29-19)35-16-8-6-15(7-9-16)27-23(34)17-4-2-5-18(25)22(17)26/h2,4-9,13H,3,10-12H2,1H3,(H,27,34)(H,28,29,30,32).

What are the key properties of N-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide?

N-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide has a molecular weight of 510.00 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(azetidin-1-yl)-6-[(3-methyl-1,4-dihydropyrazol-5-ylidene)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide is sourced from PubChem (CID 152772239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).