methyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate

C19H21N5O2 — CID 133387036

IUPACmethyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(NC3CC(C)(C)c4ccccc43)ncnc21
InChIInChI=1S/C19H21N5O2/c1-19(2)8-15(12-6-4-5-7-14(12)19)23-17-13-9-22-24(10-16(25)26-3)18(13)21-11-20-17/h4-7,9,11,15H,8,10H2,1-3H3,(H,20,21,23)
InChIKeyCSLKMDLEIFPKHT-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.83
Rot. Bonds4

About methyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate

methyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate (PubChem CID 133387036) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
PubChem CID133387036
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Namemethyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(NC3CC(C)(C)c4ccccc43)ncnc21
InChIInChI=1S/C19H21N5O2/c1-19(2)8-15(12-6-4-5-7-14(12)19)23-17-13-9-22-24(10-16(25)26-3)18(13)21-11-20-17/h4-7,9,11,15H,8,10H2,1-3H3,(H,20,21,23)
InChIKeyCSLKMDLEIFPKHT-UHFFFAOYSA-N
XLogP2.83
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate (CID 133387036) is methyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate is COC(=O)Cn1ncc2c(NC3CC(C)(C)c4ccccc43)ncnc21.
What is the InChIKey of methyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The InChIKey is CSLKMDLEIFPKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-19(2)8-15(12-6-4-5-7-14(12)19)23-17-13-9-22-24(10-16(25)26-3)18(13)21-11-20-17/h4-7,9,11,15H,8,10H2,1-3H3,(H,20,21,23).
What are the key properties of methyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
methyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate has a molecular weight of 351.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 133387036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).