2-(7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone;2-cyclohexylpropan-2-ol;deuterio(fluoro)methane;1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone

C54H73ClFN7O6 — CID 159141857

IUPAC2-(7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone;2-cyclohexylpropan-2-ol;deuterio(fluoro)methane;1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCC(C)(O)C1CCCCC1.Cc1cc2nc(CC(=O)c3ccc(C(C)(C)O)cc3)cc(Cl)n2n1.Cc1cc2nc(CC(=O)c3ccc(C(C)(C)O)cc3)cc(N3CCC(C(C)(C)O)CC3)n2n1.[2H]CF
InChIInChI=1S/C26H34N4O3.C18H18ClN3O2.C9H18O.CH3F/c1-17-14-23-27-21(15-22(31)18-6-8-19(9-7-18)25(2,3)32)16-24(30(23)28-17)29-12-10-20(11-13-29)26(4,5)33;1-11-8-17-20-14(10-16(19)22(17)21-11)9-15(23)12-4-6-13(7-5-12)18(2,3)24;1-9(2,10)8-6-4-3-5-7-8;1-2/h6-9,14,16,20,32-33H,10-13,15H2,1-5H3;4-8,10,24H,9H2,1-3H3;8,10H,3-7H2,1-2H3;1H3/i;;;1D
InChIKeyKIEMIGAYJBXOGJ-PBJKEDEQSA-N
MW971.68 g/mol
LogP9.95
Rot. Bonds11

About 2-(7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone;2-cyclohexylpropan-2-ol;deuterio(fluoro)methane;1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone

2-(7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone;2-cyclohexylpropan-2-ol;deuterio(fluoro)methane;1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone (PubChem CID 159141857) has the molecular formula C54H73ClFN7O6 and a molecular weight of 971.68 g/mol. Its IUPAC name is 2-(7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone;2-cyclohexylpropan-2-ol;deuterio(fluoro)methane;1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name2-(7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone;2-cyclohexylpropan-2-ol;deuterio(fluoro)methane;1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone
PubChem CID159141857
Molecular FormulaC54H73ClFN7O6
Molecular Weight971.68 g/mol
Exact Mass970.54
IUPAC Name2-(7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone;2-cyclohexylpropan-2-ol;deuterio(fluoro)methane;1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCC(C)(O)C1CCCCC1.Cc1cc2nc(CC(=O)c3ccc(C(C)(C)O)cc3)cc(Cl)n2n1.Cc1cc2nc(CC(=O)c3ccc(C(C)(C)O)cc3)cc(N3CCC(C(C)(C)O)CC3)n2n1.[2H]CF
InChIInChI=1S/C26H34N4O3.C18H18ClN3O2.C9H18O.CH3F/c1-17-14-23-27-21(15-22(31)18-6-8-19(9-7-18)25(2,3)32)16-24(30(23)28-17)29-12-10-20(11-13-29)26(4,5)33;1-11-8-17-20-14(10-16(19)22(17)21-11)9-15(23)12-4-6-13(7-5-12)18(2,3)24;1-9(2,10)8-6-4-3-5-7-8;1-2/h6-9,14,16,20,32-33H,10-13,15H2,1-5H3;4-8,10,24H,9H2,1-3H3;8,10H,3-7H2,1-2H3;1H3/i;;;1D
InChIKeyKIEMIGAYJBXOGJ-PBJKEDEQSA-N
XLogP9.95
TPSA178.68 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.68
LogP ≤ 59.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-(7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone;2-cyclohexylpropan-2-ol;deuterio(fluoro)methane;1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone;2-cyclohexylpropan-2-ol;deuterio(fluoro)methane;1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The IUPAC name of 2-(7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone;2-cyclohexylpropan-2-ol;deuterio(fluoro)methane;1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone (CID 159141857) is 2-(7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone;2-cyclohexylpropan-2-ol;deuterio(fluoro)methane;1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 2-(7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone;2-cyclohexylpropan-2-ol;deuterio(fluoro)methane;1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The canonical SMILES for 2-(7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone;2-cyclohexylpropan-2-ol;deuterio(fluoro)methane;1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone is CC(C)(O)C1CCCCC1.Cc1cc2nc(CC(=O)c3ccc(C(C)(C)O)cc3)cc(Cl)n2n1.Cc1cc2nc(CC(=O)c3ccc(C(C)(C)O)cc3)cc(N3CCC(C(C)(C)O)CC3)n2n1.[2H]CF.
What is the InChIKey of 2-(7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone;2-cyclohexylpropan-2-ol;deuterio(fluoro)methane;1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The InChIKey is KIEMIGAYJBXOGJ-PBJKEDEQSA-N. The full InChI is InChI=1S/C26H34N4O3.C18H18ClN3O2.C9H18O.CH3F/c1-17-14-23-27-21(15-22(31)18-6-8-19(9-7-18)25(2,3)32)16-24(30(23)28-17)29-12-10-20(11-13-29)26(4,5)33;1-11-8-17-20-14(10-16(19)22(17)21-11)9-15(23)12-4-6-13(7-5-12)18(2,3)24;1-9(2,10)8-6-4-3-5-7-8;1-2/h6-9,14,16,20,32-33H,10-13,15H2,1-5H3;4-8,10,24H,9H2,1-3H3;8,10H,3-7H2,1-2H3;1H3/i;;;1D.
What are the key properties of 2-(7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone;2-cyclohexylpropan-2-ol;deuterio(fluoro)methane;1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
2-(7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone;2-cyclohexylpropan-2-ol;deuterio(fluoro)methane;1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone has a molecular weight of 971.68 g/mol, XLogP of 9.95, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone;2-cyclohexylpropan-2-ol;deuterio(fluoro)methane;1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 159141857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).