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

C27H34F2N8O — CID 135382968

IUPAC4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
SMILESCC(C)(C)N1CCN(Cc2cc3nc(-n4c(C(F)F)nc5ccccc54)cc(N4CCOCC4)n3n2)CC1
InChIInChI=1S/C27H34F2N8O/c1-27(2,3)35-10-8-33(9-11-35)18-19-16-23-31-22(17-24(37(23)32-19)34-12-14-38-15-13-34)36-21-7-5-4-6-20(21)30-26(36)25(28)29/h4-7,16-17,25H,8-15,18H2,1-3H3
InChIKeyXSDVSYYMDJSIGG-UHFFFAOYSA-N
MW524.62 g/mol
LogP3.76
Rot. Bonds5

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

4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine (PubChem CID 135382968) has the molecular formula C27H34F2N8O and a molecular weight of 524.62 g/mol. Its IUPAC name is 4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine.

Molecular Properties

Compound Name4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
PubChem CID135382968
Molecular FormulaC27H34F2N8O
Molecular Weight524.62 g/mol
Exact Mass524.28
IUPAC Name4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
SMILESCC(C)(C)N1CCN(Cc2cc3nc(-n4c(C(F)F)nc5ccccc54)cc(N4CCOCC4)n3n2)CC1
InChIInChI=1S/C27H34F2N8O/c1-27(2,3)35-10-8-33(9-11-35)18-19-16-23-31-22(17-24(37(23)32-19)34-12-14-38-15-13-34)36-21-7-5-4-6-20(21)30-26(36)25(28)29/h4-7,16-17,25H,8-15,18H2,1-3H3
InChIKeyXSDVSYYMDJSIGG-UHFFFAOYSA-N
XLogP3.76
TPSA66.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,6R)-4-[1-[[5-[2-(difluoromethyl)benzimidazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-2,6-dimethylmorpholine
CID 140863791
2-[1-[[5-(2-ethylbenzimidazol-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]piperidin-4-yl]propan-2-ol
CID 140863815
4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-(1H-indazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 140863782
2-[1-[[5-(2-ethyl-5-methoxybenzimidazol-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]piperidin-4-yl]propan-2-ol
CID 140863818
(3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-methylmorpholine
CID 90226403
2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]ethanamine
CID 24766041
4-N-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-4-N-ethylcyclohexane-1,4-diamine
CID 67980554
6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(4-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine
CID 46871000
4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-N-[[1-(1-sulfanylpiperidin-4-yl)piperidin-4-yl]methyl]pyrimidin-2-amine
CID 118892134
4-[4-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 22036872
4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-8,9-dihydro-7H-purin-2-yl]morpholine
CID 123877201
4-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexane-1-carboxamide
CID 118892198

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)benzimidazol-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)benzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine (CID 135382968) is 4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)benzimidazol-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)benzimidazol-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)benzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine is CC(C)(C)N1CCN(Cc2cc3nc(-n4c(C(F)F)nc5ccccc54)cc(N4CCOCC4)n3n2)CC1.
What is the InChIKey of 4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The InChIKey is XSDVSYYMDJSIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N8O/c1-27(2,3)35-10-8-33(9-11-35)18-19-16-23-31-22(17-24(37(23)32-19)34-12-14-38-15-13-34)36-21-7-5-4-6-20(21)30-26(36)25(28)29/h4-7,16-17,25H,8-15,18H2,1-3H3.
What are the key properties of 4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine has a molecular weight of 524.62 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine is sourced from PubChem (CID 135382968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).