4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine

C22H28ClN7O — CID 67161375

IUPAC4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
SMILESCc1c(OCCN2CCCC2)cc(Cl)cc1N1CCN(c2ncnc3[nH]ncc23)CC1
InChIInChI=1S/C22H28ClN7O/c1-16-19(12-17(23)13-20(16)31-11-10-28-4-2-3-5-28)29-6-8-30(9-7-29)22-18-14-26-27-21(18)24-15-25-22/h12-15H,2-11H2,1H3,(H,24,25,26,27)
InChIKeySWUHHIRFMYRIJB-UHFFFAOYSA-N
MW441.97 g/mol
LogP3.12
Rot. Bonds6

About 4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine

4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine (PubChem CID 67161375) has the molecular formula C22H28ClN7O and a molecular weight of 441.97 g/mol. Its IUPAC name is 4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
PubChem CID67161375
Molecular FormulaC22H28ClN7O
Molecular Weight441.97 g/mol
Exact Mass441.20
IUPAC Name4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
SMILESCc1c(OCCN2CCCC2)cc(Cl)cc1N1CCN(c2ncnc3[nH]ncc23)CC1
InChIInChI=1S/C22H28ClN7O/c1-16-19(12-17(23)13-20(16)31-11-10-28-4-2-3-5-28)29-6-8-30(9-7-29)22-18-14-26-27-21(18)24-15-25-22/h12-15H,2-11H2,1H3,(H,24,25,26,27)
InChIKeySWUHHIRFMYRIJB-UHFFFAOYSA-N
XLogP3.12
TPSA73.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.97
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine (CID 67161375) is 4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine is Cc1c(OCCN2CCCC2)cc(Cl)cc1N1CCN(c2ncnc3[nH]ncc23)CC1.
What is the InChIKey of 4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
The InChIKey is SWUHHIRFMYRIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7O/c1-16-19(12-17(23)13-20(16)31-11-10-28-4-2-3-5-28)29-6-8-30(9-7-29)22-18-14-26-27-21(18)24-15-25-22/h12-15H,2-11H2,1H3,(H,24,25,26,27).
What are the key properties of 4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine has a molecular weight of 441.97 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 67161375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).