2-(3-chloro-2,6-difluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine

C26H23ClF2N8O2 — CID 170547526

About 2-(3-chloro-2,6-difluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine

2-(3-chloro-2,6-difluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine (PubChem CID 170547526) has the molecular formula C26H23ClF2N8O2 and a molecular weight of 552.97 g/mol. Its IUPAC name is 2-(3-chloro-2,6-difluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(3-chloro-2,6-difluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine
• PubChem CID: 170547526
• Molecular Formula: C26H23ClF2N8O2
• Molecular Weight: 552.97 g/mol
• Exact Mass: 552.16
• IUPAC Name: 2-(3-chloro-2,6-difluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine
• SMILES: COc1cnc(-c2c(F)ccc(Cl)c2F)nc1Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
• InChI: InChI=1S/C26H23ClF2N8O2/c1-38-20-12-30-25(21-16(28)4-3-15(27)22(21)29)35-24(20)34-19-11-31-36-23(19)26-32-17-5-2-14(10-18(17)33-26)13-37-6-8-39-9-7-37/h2-5,10-12H,6-9,13H2,1H3,(H,31,36)(H,32,33)(H,30,34,35)
• InChIKey: SYSJIJKHSSOZHG-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 116.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.97
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2,6-difluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine?

The IUPAC name of 2-(3-chloro-2,6-difluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine (CID 170547526) is 2-(3-chloro-2,6-difluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine.

What is the SMILES notation for 2-(3-chloro-2,6-difluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine?

The canonical SMILES for 2-(3-chloro-2,6-difluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine is COc1cnc(-c2c(F)ccc(Cl)c2F)nc1Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1.

What is the InChIKey of 2-(3-chloro-2,6-difluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine?

The InChIKey is SYSJIJKHSSOZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N8O2/c1-38-20-12-30-25(21-16(28)4-3-15(27)22(21)29)35-24(20)34-19-11-31-36-23(19)26-32-17-5-2-14(10-18(17)33-26)13-37-6-8-39-9-7-37/h2-5,10-12H,6-9,13H2,1H3,(H,31,36)(H,32,33)(H,30,34,35).

What are the key properties of 2-(3-chloro-2,6-difluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine?

2-(3-chloro-2,6-difluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine has a molecular weight of 552.97 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-2,6-difluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 170547526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).