4-[4-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine

C18H19ClN6O2 — CID 18150406

IUPAC4-[4-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(N3CCN(Cc4cc(Cl)c5c(c4)OCO5)CC3)ncnc21
InChIInChI=1S/C18H19ClN6O2/c1-23-17-13(8-22-23)18(21-10-20-17)25-4-2-24(3-5-25)9-12-6-14(19)16-15(7-12)26-11-27-16/h6-8,10H,2-5,9,11H2,1H3
InChIKeyHXSLPMRMMIXNSN-UHFFFAOYSA-N
MW386.84 g/mol
LogP2.07
Rot. Bonds3

About 4-[4-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine

4-[4-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 18150406) has the molecular formula C18H19ClN6O2 and a molecular weight of 386.84 g/mol. Its IUPAC name is 4-[4-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
PubChem CID18150406
Molecular FormulaC18H19ClN6O2
Molecular Weight386.84 g/mol
Exact Mass386.13
IUPAC Name4-[4-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(N3CCN(Cc4cc(Cl)c5c(c4)OCO5)CC3)ncnc21
InChIInChI=1S/C18H19ClN6O2/c1-23-17-13(8-22-23)18(21-10-20-17)25-4-2-24(3-5-25)9-12-6-14(19)16-15(7-12)26-11-27-16/h6-8,10H,2-5,9,11H2,1H3
InChIKeyHXSLPMRMMIXNSN-UHFFFAOYSA-N
XLogP2.07
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 18150328
4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine
CID 26021234
1-methyl-4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 18150395
4-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 47053328
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-methylphenyl)piperazine
CID 18124656
4-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-ol
CID 110931563
3-(2-methylpropyl)-5-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 18156034
1-methyl-4-[4-[[(2S)-oxan-2-yl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 31271704
1-methyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine
CID 11356415
2-(4-chlorophenyl)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 16589637
3-(4-fluorophenyl)-5-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 16618495
5-(4-fluorophenyl)-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,3-oxazole
CID 18151880

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine (CID 18150406) is 4-[4-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine is Cn1ncc2c(N3CCN(Cc4cc(Cl)c5c(c4)OCO5)CC3)ncnc21.
What is the InChIKey of 4-[4-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is HXSLPMRMMIXNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2/c1-23-17-13(8-22-23)18(21-10-20-17)25-4-2-24(3-5-25)9-12-6-14(19)16-15(7-12)26-11-27-16/h6-8,10H,2-5,9,11H2,1H3.
What are the key properties of 4-[4-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
4-[4-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 386.84 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 18150406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).