5-[5-(1-hydroxybutan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide

C34H41N7O3 — CID 139330174

IUPAC5-[5-(1-hydroxybutan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide
SMILESCCC(CO)c1cc(NCc2cccc(-c3nccn3C)c2)n2nc(C)c(-c3ccc(C)c(C(=O)N(C)CCCO)c3)c2n1
InChIInChI=1S/C34H41N7O3/c1-6-25(21-43)29-19-30(36-20-24-9-7-10-27(17-24)32-35-13-15-39(32)4)41-33(37-29)31(23(3)38-41)26-12-11-22(2)28(18-26)34(44)40(5)14-8-16-42/h7,9-13,15,17-19,25,36,42-43H,6,8,14,16,20-21H2,1-5H3
InChIKeyRELXCTSOXOMOFQ-UHFFFAOYSA-N
MW595.75 g/mol
LogP4.97
Rot. Bonds12

About 5-[5-(1-hydroxybutan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide

5-[5-(1-hydroxybutan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide (PubChem CID 139330174) has the molecular formula C34H41N7O3 and a molecular weight of 595.75 g/mol. Its IUPAC name is 5-[5-(1-hydroxybutan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide.

Molecular Properties

Compound Name5-[5-(1-hydroxybutan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide
PubChem CID139330174
Molecular FormulaC34H41N7O3
Molecular Weight595.75 g/mol
Exact Mass595.33
IUPAC Name5-[5-(1-hydroxybutan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide
SMILESCCC(CO)c1cc(NCc2cccc(-c3nccn3C)c2)n2nc(C)c(-c3ccc(C)c(C(=O)N(C)CCCO)c3)c2n1
InChIInChI=1S/C34H41N7O3/c1-6-25(21-43)29-19-30(36-20-24-9-7-10-27(17-24)32-35-13-15-39(32)4)41-33(37-29)31(23(3)38-41)26-12-11-22(2)28(18-26)34(44)40(5)14-8-16-42/h7,9-13,15,17-19,25,36,42-43H,6,8,14,16,20-21H2,1-5H3
InChIKeyRELXCTSOXOMOFQ-UHFFFAOYSA-N
XLogP4.97
TPSA120.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.75
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[5-(1-hydroxybutan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-hydroxybutan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide?
The IUPAC name of 5-[5-(1-hydroxybutan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide (CID 139330174) is 5-[5-(1-hydroxybutan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide.
What is the SMILES notation for 5-[5-(1-hydroxybutan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide?
The canonical SMILES for 5-[5-(1-hydroxybutan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide is CCC(CO)c1cc(NCc2cccc(-c3nccn3C)c2)n2nc(C)c(-c3ccc(C)c(C(=O)N(C)CCCO)c3)c2n1.
What is the InChIKey of 5-[5-(1-hydroxybutan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide?
The InChIKey is RELXCTSOXOMOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O3/c1-6-25(21-43)29-19-30(36-20-24-9-7-10-27(17-24)32-35-13-15-39(32)4)41-33(37-29)31(23(3)38-41)26-12-11-22(2)28(18-26)34(44)40(5)14-8-16-42/h7,9-13,15,17-19,25,36,42-43H,6,8,14,16,20-21H2,1-5H3.
What are the key properties of 5-[5-(1-hydroxybutan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide?
5-[5-(1-hydroxybutan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide has a molecular weight of 595.75 g/mol, XLogP of 4.97, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-hydroxybutan-2-yl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-N,2-dimethylbenzamide is sourced from PubChem (CID 139330174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).