7-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine

C27H31N5O2 — CID 4906885

IUPAC7-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2c(C)nn3c(N4CCN(Cc5ccccc5)CC4)cc(C)nc23)cc1OC
InChIInChI=1S/C27H31N5O2/c1-19-16-25(31-14-12-30(13-15-31)18-21-8-6-5-7-9-21)32-27(28-19)26(20(2)29-32)22-10-11-23(33-3)24(17-22)34-4/h5-11,16-17H,12-15,18H2,1-4H3
InChIKeyDQBIMMDGCPNLKL-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.35
Rot. Bonds6

About 7-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine

7-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine (PubChem CID 4906885) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 7-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
PubChem CID4906885
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name7-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2c(C)nn3c(N4CCN(Cc5ccccc5)CC4)cc(C)nc23)cc1OC
InChIInChI=1S/C27H31N5O2/c1-19-16-25(31-14-12-30(13-15-31)18-21-8-6-5-7-9-21)32-27(28-19)26(20(2)29-32)22-10-11-23(33-3)24(17-22)34-4/h5-11,16-17H,12-15,18H2,1-4H3
InChIKeyDQBIMMDGCPNLKL-UHFFFAOYSA-N
XLogP4.35
TPSA55.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine (CID 4906885) is 7-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine is COc1ccc(-c2c(C)nn3c(N4CCN(Cc5ccccc5)CC4)cc(C)nc23)cc1OC.
What is the InChIKey of 7-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine?
The InChIKey is DQBIMMDGCPNLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-19-16-25(31-14-12-30(13-15-31)18-21-8-6-5-7-9-21)32-27(28-19)26(20(2)29-32)22-10-11-23(33-3)24(17-22)34-4/h5-11,16-17H,12-15,18H2,1-4H3.
What are the key properties of 7-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine?
7-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine has a molecular weight of 457.58 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4906885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).