4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)imidazo[4,5-c]pyridin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine

C26H33F2N9O — CID 140863812

About 4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)imidazo[4,5-c]pyridin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine

4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)imidazo[4,5-c]pyridin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine (PubChem CID 140863812) has the molecular formula C26H33F2N9O and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)imidazo[4,5-c]pyridin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine.

Molecular Properties

• Compound Name: 4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)imidazo[4,5-c]pyridin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
• PubChem CID: 140863812
• Molecular Formula: C26H33F2N9O
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.28
• IUPAC Name: 4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)imidazo[4,5-c]pyridin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
• SMILES: CC(C)(C)N1CCN(Cc2cc3nc(-n4c(C(F)F)nc5cnccc54)cc(N4CCOCC4)n3n2)CC1
• InChI: InChI=1S/C26H33F2N9O/c1-26(2,3)35-8-6-33(7-9-35)17-18-14-22-31-21(15-23(37(22)32-18)34-10-12-38-13-11-34)36-20-4-5-29-16-19(20)30-25(36)24(27)28/h4-5,14-16,24H,6-13,17H2,1-3H3
• InChIKey: GYKQWWLZAJYZBX-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 79.85 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)imidazo[4,5-c]pyridin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?

The IUPAC name of 4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)imidazo[4,5-c]pyridin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine (CID 140863812) is 4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)imidazo[4,5-c]pyridin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine.

What is the SMILES notation for 4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)imidazo[4,5-c]pyridin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?

The canonical SMILES for 4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)imidazo[4,5-c]pyridin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine is CC(C)(C)N1CCN(Cc2cc3nc(-n4c(C(F)F)nc5cnccc54)cc(N4CCOCC4)n3n2)CC1.

What is the InChIKey of 4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)imidazo[4,5-c]pyridin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?

The InChIKey is GYKQWWLZAJYZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N9O/c1-26(2,3)35-8-6-33(7-9-35)17-18-14-22-31-21(15-23(37(22)32-18)34-10-12-38-13-11-34)36-20-4-5-29-16-19(20)30-25(36)24(27)28/h4-5,14-16,24H,6-13,17H2,1-3H3.

What are the key properties of 4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)imidazo[4,5-c]pyridin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?

4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)imidazo[4,5-c]pyridin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine has a molecular weight of 525.61 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)imidazo[4,5-c]pyridin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine is sourced from PubChem (CID 140863812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).