methyl 2-[6-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-yl]oxyacetate

C23H25N7O3 — CID 122442465

IUPACmethyl 2-[6-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-yl]oxyacetate
SMILESCOC(=O)COc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2n1
InChIInChI=1S/C23H25N7O3/c1-32-19(31)12-33-18-5-3-15-10-16(2-4-17(15)28-18)21-20-22(24)26-13-27-23(20)30(29-21)11-14-6-8-25-9-7-14/h2-5,10,13-14,25H,6-9,11-12H2,1H3,(H2,24,26,27)
InChIKeyKPSIDJXYRMZVNI-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.18
Rot. Bonds6

About methyl 2-[6-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-yl]oxyacetate

methyl 2-[6-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-yl]oxyacetate (PubChem CID 122442465) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is methyl 2-[6-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[6-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-yl]oxyacetate
PubChem CID122442465
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Namemethyl 2-[6-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-yl]oxyacetate
SMILESCOC(=O)COc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2n1
InChIInChI=1S/C23H25N7O3/c1-32-19(31)12-33-18-5-3-15-10-16(2-4-17(15)28-18)21-20-22(24)26-13-27-23(20)30(29-21)11-14-6-8-25-9-7-14/h2-5,10,13-14,25H,6-9,11-12H2,1H3,(H2,24,26,27)
InChIKeyKPSIDJXYRMZVNI-UHFFFAOYSA-N
XLogP2.18
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-yl]oxyacetate?
The IUPAC name of methyl 2-[6-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-yl]oxyacetate (CID 122442465) is methyl 2-[6-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-yl]oxyacetate.
What is the SMILES notation for methyl 2-[6-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-yl]oxyacetate?
The canonical SMILES for methyl 2-[6-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-yl]oxyacetate is COC(=O)COc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2n1.
What is the InChIKey of methyl 2-[6-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-yl]oxyacetate?
The InChIKey is KPSIDJXYRMZVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-32-19(31)12-33-18-5-3-15-10-16(2-4-17(15)28-18)21-20-22(24)26-13-27-23(20)30(29-21)11-14-6-8-25-9-7-14/h2-5,10,13-14,25H,6-9,11-12H2,1H3,(H2,24,26,27).
What are the key properties of methyl 2-[6-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-yl]oxyacetate?
methyl 2-[6-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-yl]oxyacetate has a molecular weight of 447.50 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]quinolin-2-yl]oxyacetate is sourced from PubChem (CID 122442465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).