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

C25H34ClN7 — CID 67161637

IUPAC4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(CCCN5CCCC5)c4C)CC3)c12
InChIInChI=1S/C25H34ClN7/c1-3-21-23-24(30-29-21)27-17-28-25(23)33-13-11-32(12-14-33)22-16-20(26)15-19(18(22)2)7-6-10-31-8-4-5-9-31/h15-17H,3-14H2,1-2H3,(H,27,28,29,30)
InChIKeyKWKGHSHSXVOIQU-UHFFFAOYSA-N
MW468.05 g/mol
LogP4.23
Rot. Bonds7

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

4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 67161637) has the molecular formula C25H34ClN7 and a molecular weight of 468.05 g/mol. Its IUPAC name is 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID67161637
Molecular FormulaC25H34ClN7
Molecular Weight468.05 g/mol
Exact Mass467.26
IUPAC Name4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(CCCN5CCCC5)c4C)CC3)c12
InChIInChI=1S/C25H34ClN7/c1-3-21-23-24(30-29-21)27-17-28-25(23)33-13-11-32(12-14-33)22-16-20(26)15-19(18(22)2)7-6-10-31-8-4-5-9-31/h15-17H,3-14H2,1-2H3,(H,27,28,29,30)
InChIKeyKWKGHSHSXVOIQU-UHFFFAOYSA-N
XLogP4.23
TPSA64.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.05
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine (CID 67161637) is 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine is CCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(CCCN5CCCC5)c4C)CC3)c12.
What is the InChIKey of 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is KWKGHSHSXVOIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN7/c1-3-21-23-24(30-29-21)27-17-28-25(23)33-13-11-32(12-14-33)22-16-20(26)15-19(18(22)2)7-6-10-31-8-4-5-9-31/h15-17H,3-14H2,1-2H3,(H,27,28,29,30).
What are the key properties of 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine?
4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 468.05 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 67161637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).