4-chloro-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine;ethane

C16H18ClN5O2 — CID 142337445

IUPAC4-chloro-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine;ethane
SMILESCC.Cc1cc2c(cc1Cn1ncc3c(Cl)nc(N)nc31)OCO2
InChIInChI=1S/C14H12ClN5O2.C2H6/c1-7-2-10-11(22-6-21-10)3-8(7)5-20-13-9(4-17-20)12(15)18-14(16)19-13;1-2/h2-4H,5-6H2,1H3,(H2,16,18,19);1-2H3
InChIKeyNZZLLKGKQABJBS-UHFFFAOYSA-N
MW347.81 g/mol
LogP3.17
Rot. Bonds2

About 4-chloro-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine;ethane

4-chloro-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine;ethane (PubChem CID 142337445) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is 4-chloro-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine;ethane.

Molecular Properties

Compound Name4-chloro-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine;ethane
PubChem CID142337445
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name4-chloro-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine;ethane
SMILESCC.Cc1cc2c(cc1Cn1ncc3c(Cl)nc(N)nc31)OCO2
InChIInChI=1S/C14H12ClN5O2.C2H6/c1-7-2-10-11(22-6-21-10)3-8(7)5-20-13-9(4-17-20)12(15)18-14(16)19-13;1-2/h2-4H,5-6H2,1H3,(H2,16,18,19);1-2H3
InChIKeyNZZLLKGKQABJBS-UHFFFAOYSA-N
XLogP3.17
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine;ethane?
The IUPAC name of 4-chloro-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine;ethane (CID 142337445) is 4-chloro-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine;ethane.
What is the SMILES notation for 4-chloro-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine;ethane?
The canonical SMILES for 4-chloro-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine;ethane is CC.Cc1cc2c(cc1Cn1ncc3c(Cl)nc(N)nc31)OCO2.
What is the InChIKey of 4-chloro-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine;ethane?
The InChIKey is NZZLLKGKQABJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2.C2H6/c1-7-2-10-11(22-6-21-10)3-8(7)5-20-13-9(4-17-20)12(15)18-14(16)19-13;1-2/h2-4H,5-6H2,1H3,(H2,16,18,19);1-2H3.
What are the key properties of 4-chloro-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine;ethane?
4-chloro-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine;ethane has a molecular weight of 347.81 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine;ethane is sourced from PubChem (CID 142337445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).