cyclopropyl-[3-[6-[4-[(2S,6R)-2-ethenyl-6-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol

C29H31N5O — CID 163541334

IUPACcyclopropyl-[3-[6-[4-[(2S,6R)-2-ethenyl-6-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol
SMILESC=C[C@H]1CNC[C@@H](C)N1c1ccc(-c2cnc3c(-c4cccc(C(O)C5CC5)c4)cnn3c2)cc1
InChIInChI=1S/C29H31N5O/c1-3-25-16-30-14-19(2)34(25)26-11-9-20(10-12-26)24-15-31-29-27(17-32-33(29)18-24)22-5-4-6-23(13-22)28(35)21-7-8-21/h3-6,9-13,15,17-19,21,25,28,30,35H,1,7-8,14,16H2,2H3/t19-,25+,28?/m1/s1
InChIKeyFBIDFERAOQCJFY-BBDGMXPGSA-N
MW465.60 g/mol
LogP4.86
Rot. Bonds6

About cyclopropyl-[3-[6-[4-[(2S,6R)-2-ethenyl-6-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol

cyclopropyl-[3-[6-[4-[(2S,6R)-2-ethenyl-6-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol (PubChem CID 163541334) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is cyclopropyl-[3-[6-[4-[(2S,6R)-2-ethenyl-6-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol.

Molecular Properties

Compound Namecyclopropyl-[3-[6-[4-[(2S,6R)-2-ethenyl-6-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol
PubChem CID163541334
Molecular FormulaC29H31N5O
Molecular Weight465.60 g/mol
Exact Mass465.25
IUPAC Namecyclopropyl-[3-[6-[4-[(2S,6R)-2-ethenyl-6-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol
SMILESC=C[C@H]1CNC[C@@H](C)N1c1ccc(-c2cnc3c(-c4cccc(C(O)C5CC5)c4)cnn3c2)cc1
InChIInChI=1S/C29H31N5O/c1-3-25-16-30-14-19(2)34(25)26-11-9-20(10-12-26)24-15-31-29-27(17-32-33(29)18-24)22-5-4-6-23(13-22)28(35)21-7-8-21/h3-6,9-13,15,17-19,21,25,28,30,35H,1,7-8,14,16H2,2H3/t19-,25+,28?/m1/s1
InChIKeyFBIDFERAOQCJFY-BBDGMXPGSA-N
XLogP4.86
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-[6-[4-[(2S,6R)-2-ethenyl-6-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol?
The IUPAC name of cyclopropyl-[3-[6-[4-[(2S,6R)-2-ethenyl-6-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol (CID 163541334) is cyclopropyl-[3-[6-[4-[(2S,6R)-2-ethenyl-6-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol.
What is the SMILES notation for cyclopropyl-[3-[6-[4-[(2S,6R)-2-ethenyl-6-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol?
The canonical SMILES for cyclopropyl-[3-[6-[4-[(2S,6R)-2-ethenyl-6-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol is C=C[C@H]1CNC[C@@H](C)N1c1ccc(-c2cnc3c(-c4cccc(C(O)C5CC5)c4)cnn3c2)cc1.
What is the InChIKey of cyclopropyl-[3-[6-[4-[(2S,6R)-2-ethenyl-6-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol?
The InChIKey is FBIDFERAOQCJFY-BBDGMXPGSA-N. The full InChI is InChI=1S/C29H31N5O/c1-3-25-16-30-14-19(2)34(25)26-11-9-20(10-12-26)24-15-31-29-27(17-32-33(29)18-24)22-5-4-6-23(13-22)28(35)21-7-8-21/h3-6,9-13,15,17-19,21,25,28,30,35H,1,7-8,14,16H2,2H3/t19-,25+,28?/m1/s1.
What are the key properties of cyclopropyl-[3-[6-[4-[(2S,6R)-2-ethenyl-6-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol?
cyclopropyl-[3-[6-[4-[(2S,6R)-2-ethenyl-6-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol has a molecular weight of 465.60 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-[6-[4-[(2S,6R)-2-ethenyl-6-methylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol is sourced from PubChem (CID 163541334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).