N-methyl-N-(oxolan-3-yl)-6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinoline-1-carboxamide

C21H20N6O2 — CID 134294225

IUPACN-methyl-N-(oxolan-3-yl)-6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinoline-1-carboxamide
SMILESCN(C(=O)c1nccc2cc(Nc3[nH]nc4ncccc34)ccc12)C1CCOC1
InChIInChI=1S/C21H20N6O2/c1-27(15-7-10-29-12-15)21(28)18-16-5-4-14(11-13(16)6-9-22-18)24-20-17-3-2-8-23-19(17)25-26-20/h2-6,8-9,11,15H,7,10,12H2,1H3,(H2,23,24,25,26)
InChIKeyPAENAUBQMJINLT-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.11
Rot. Bonds4

About N-methyl-N-(oxolan-3-yl)-6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinoline-1-carboxamide

N-methyl-N-(oxolan-3-yl)-6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinoline-1-carboxamide (PubChem CID 134294225) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-methyl-N-(oxolan-3-yl)-6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(oxolan-3-yl)-6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinoline-1-carboxamide
PubChem CID134294225
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC NameN-methyl-N-(oxolan-3-yl)-6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinoline-1-carboxamide
SMILESCN(C(=O)c1nccc2cc(Nc3[nH]nc4ncccc34)ccc12)C1CCOC1
InChIInChI=1S/C21H20N6O2/c1-27(15-7-10-29-12-15)21(28)18-16-5-4-14(11-13(16)6-9-22-18)24-20-17-3-2-8-23-19(17)25-26-20/h2-6,8-9,11,15H,7,10,12H2,1H3,(H2,23,24,25,26)
InChIKeyPAENAUBQMJINLT-UHFFFAOYSA-N
XLogP3.11
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(oxolan-3-yl)-6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinoline-1-carboxamide?
The IUPAC name of N-methyl-N-(oxolan-3-yl)-6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinoline-1-carboxamide (CID 134294225) is N-methyl-N-(oxolan-3-yl)-6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinoline-1-carboxamide.
What is the SMILES notation for N-methyl-N-(oxolan-3-yl)-6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinoline-1-carboxamide?
The canonical SMILES for N-methyl-N-(oxolan-3-yl)-6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinoline-1-carboxamide is CN(C(=O)c1nccc2cc(Nc3[nH]nc4ncccc34)ccc12)C1CCOC1.
What is the InChIKey of N-methyl-N-(oxolan-3-yl)-6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinoline-1-carboxamide?
The InChIKey is PAENAUBQMJINLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-27(15-7-10-29-12-15)21(28)18-16-5-4-14(11-13(16)6-9-22-18)24-20-17-3-2-8-23-19(17)25-26-20/h2-6,8-9,11,15H,7,10,12H2,1H3,(H2,23,24,25,26).
What are the key properties of N-methyl-N-(oxolan-3-yl)-6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinoline-1-carboxamide?
N-methyl-N-(oxolan-3-yl)-6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinoline-1-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(oxolan-3-yl)-6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinoline-1-carboxamide is sourced from PubChem (CID 134294225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).