N-[4-[2-[4-[(2-chloro-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl)amino]anilino]pyrimidin-4-yl]phenyl]acetamide

C24H19ClN6O — CID 143520723

About N-[4-[2-[4-[(2-chloro-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl)amino]anilino]pyrimidin-4-yl]phenyl]acetamide

N-[4-[2-[4-[(2-chloro-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl)amino]anilino]pyrimidin-4-yl]phenyl]acetamide (PubChem CID 143520723) has the molecular formula C24H19ClN6O and a molecular weight of 442.91 g/mol. Its IUPAC name is N-[4-[2-[4-[(2-chloro-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl)amino]anilino]pyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[(2-chloro-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl)amino]anilino]pyrimidin-4-yl]phenyl]acetamide
• PubChem CID: 143520723
• Molecular Formula: C24H19ClN6O
• Molecular Weight: 442.91 g/mol
• Exact Mass: 442.13
• IUPAC Name: N-[4-[2-[4-[(2-chloro-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl)amino]anilino]pyrimidin-4-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(NN4c5cccc(Cl)c54)cc3)n2)cc1
• InChI: InChI=1S/C24H19ClN6O/c1-15(32)27-17-7-5-16(6-8-17)21-13-14-26-24(29-21)28-18-9-11-19(12-10-18)30-31-22-4-2-3-20(25)23(22)31/h2-14,30H,1H3,(H,27,32)(H,26,28,29)
• InChIKey: ANLMXSCPMDWYKZ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 81.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.91
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(2-chloro-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl)amino]anilino]pyrimidin-4-yl]phenyl]acetamide?

The IUPAC name of N-[4-[2-[4-[(2-chloro-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl)amino]anilino]pyrimidin-4-yl]phenyl]acetamide (CID 143520723) is N-[4-[2-[4-[(2-chloro-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl)amino]anilino]pyrimidin-4-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[2-[4-[(2-chloro-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl)amino]anilino]pyrimidin-4-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[2-[4-[(2-chloro-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl)amino]anilino]pyrimidin-4-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(NN4c5cccc(Cl)c54)cc3)n2)cc1.

What is the InChIKey of N-[4-[2-[4-[(2-chloro-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl)amino]anilino]pyrimidin-4-yl]phenyl]acetamide?

The InChIKey is ANLMXSCPMDWYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6O/c1-15(32)27-17-7-5-16(6-8-17)21-13-14-26-24(29-21)28-18-9-11-19(12-10-18)30-31-22-4-2-3-20(25)23(22)31/h2-14,30H,1H3,(H,27,32)(H,26,28,29).

What are the key properties of N-[4-[2-[4-[(2-chloro-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl)amino]anilino]pyrimidin-4-yl]phenyl]acetamide?

N-[4-[2-[4-[(2-chloro-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl)amino]anilino]pyrimidin-4-yl]phenyl]acetamide has a molecular weight of 442.91 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[(2-chloro-7-azabicyclo[4.1.0]hepta-1(6),2,4-trien-7-yl)amino]anilino]pyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 143520723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).