6-methoxy-2-methyl-N-[1-(oxan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine

C22H28N6O2 — CID 174213537

IUPAC6-methoxy-2-methyl-N-[1-(oxan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCOc1cc2c(cc1Nc1ncc3cnn(CC4CCCCO4)c3n1)CN(C)CC2
InChIInChI=1S/C22H28N6O2/c1-27-7-6-15-10-20(29-2)19(9-16(15)13-27)25-22-23-11-17-12-24-28(21(17)26-22)14-18-5-3-4-8-30-18/h9-12,18H,3-8,13-14H2,1-2H3,(H,23,25,26)
InChIKeyFYPQOKKKCYNYIN-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.14
Rot. Bonds5

About 6-methoxy-2-methyl-N-[1-(oxan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine

6-methoxy-2-methyl-N-[1-(oxan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 174213537) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 6-methoxy-2-methyl-N-[1-(oxan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound Name6-methoxy-2-methyl-N-[1-(oxan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID174213537
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name6-methoxy-2-methyl-N-[1-(oxan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCOc1cc2c(cc1Nc1ncc3cnn(CC4CCCCO4)c3n1)CN(C)CC2
InChIInChI=1S/C22H28N6O2/c1-27-7-6-15-10-20(29-2)19(9-16(15)13-27)25-22-23-11-17-12-24-28(21(17)26-22)14-18-5-3-4-8-30-18/h9-12,18H,3-8,13-14H2,1-2H3,(H,23,25,26)
InChIKeyFYPQOKKKCYNYIN-UHFFFAOYSA-N
XLogP3.14
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-methyl-N-[1-(oxan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of 6-methoxy-2-methyl-N-[1-(oxan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine (CID 174213537) is 6-methoxy-2-methyl-N-[1-(oxan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for 6-methoxy-2-methyl-N-[1-(oxan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for 6-methoxy-2-methyl-N-[1-(oxan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine is COc1cc2c(cc1Nc1ncc3cnn(CC4CCCCO4)c3n1)CN(C)CC2.
What is the InChIKey of 6-methoxy-2-methyl-N-[1-(oxan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is FYPQOKKKCYNYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-27-7-6-15-10-20(29-2)19(9-16(15)13-27)25-22-23-11-17-12-24-28(21(17)26-22)14-18-5-3-4-8-30-18/h9-12,18H,3-8,13-14H2,1-2H3,(H,23,25,26).
What are the key properties of 6-methoxy-2-methyl-N-[1-(oxan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
6-methoxy-2-methyl-N-[1-(oxan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 408.51 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-methyl-N-[1-(oxan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 174213537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).