methyl 4-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)-1-methylcyclohexane-1-carboxylate

C14H17ClN4O2 — CID 165171920

IUPACmethyl 4-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCC(n2ncc3cnc(Cl)nc32)CC1
InChIInChI=1S/C14H17ClN4O2/c1-14(12(20)21-2)5-3-10(4-6-14)19-11-9(8-17-19)7-16-13(15)18-11/h7-8,10H,3-6H2,1-2H3
InChIKeyXZKCJTQKZQBDQL-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.77
Rot. Bonds2

About methyl 4-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)-1-methylcyclohexane-1-carboxylate

methyl 4-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)-1-methylcyclohexane-1-carboxylate (PubChem CID 165171920) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is methyl 4-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)-1-methylcyclohexane-1-carboxylate
PubChem CID165171920
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Namemethyl 4-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCC(n2ncc3cnc(Cl)nc32)CC1
InChIInChI=1S/C14H17ClN4O2/c1-14(12(20)21-2)5-3-10(4-6-14)19-11-9(8-17-19)7-16-13(15)18-11/h7-8,10H,3-6H2,1-2H3
InChIKeyXZKCJTQKZQBDQL-UHFFFAOYSA-N
XLogP2.77
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)-1-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)-1-methylcyclohexane-1-carboxylate (CID 165171920) is methyl 4-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)-1-methylcyclohexane-1-carboxylate is COC(=O)C1(C)CCC(n2ncc3cnc(Cl)nc32)CC1.
What is the InChIKey of methyl 4-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)-1-methylcyclohexane-1-carboxylate?
The InChIKey is XZKCJTQKZQBDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-14(12(20)21-2)5-3-10(4-6-14)19-11-9(8-17-19)7-16-13(15)18-11/h7-8,10H,3-6H2,1-2H3.
What are the key properties of methyl 4-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)-1-methylcyclohexane-1-carboxylate?
methyl 4-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)-1-methylcyclohexane-1-carboxylate has a molecular weight of 308.77 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 165171920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).