(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[7-(oxetan-3-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]propan-2-ol

C20H25N7O2 — CID 162518267

IUPAC(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[7-(oxetan-3-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]propan-2-ol
SMILESO[C@H](CNc1n[nH]c2c(NC3COC3)ncnc12)CN1CCc2ccccc2C1
InChIInChI=1S/C20H25N7O2/c28-16(9-27-6-5-13-3-1-2-4-14(13)8-27)7-21-20-17-18(25-26-20)19(23-12-22-17)24-15-10-29-11-15/h1-4,12,15-16,28H,5-11H2,(H2,21,25,26)(H,22,23,24)/t16-/m1/s1
InChIKeyJLIJFJUDUPDCOP-MRXNPFEDSA-N
MW395.47 g/mol
LogP0.99
Rot. Bonds7

About (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[7-(oxetan-3-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]propan-2-ol

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[7-(oxetan-3-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]propan-2-ol (PubChem CID 162518267) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[7-(oxetan-3-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[7-(oxetan-3-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]propan-2-ol
PubChem CID162518267
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[7-(oxetan-3-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]propan-2-ol
SMILESO[C@H](CNc1n[nH]c2c(NC3COC3)ncnc12)CN1CCc2ccccc2C1
InChIInChI=1S/C20H25N7O2/c28-16(9-27-6-5-13-3-1-2-4-14(13)8-27)7-21-20-17-18(25-26-20)19(23-12-22-17)24-15-10-29-11-15/h1-4,12,15-16,28H,5-11H2,(H2,21,25,26)(H,22,23,24)/t16-/m1/s1
InChIKeyJLIJFJUDUPDCOP-MRXNPFEDSA-N
XLogP0.99
TPSA111.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[7-(oxetan-3-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[7-(oxetan-3-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]propan-2-ol?
The IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[7-(oxetan-3-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]propan-2-ol (CID 162518267) is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[7-(oxetan-3-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]propan-2-ol.
What is the SMILES notation for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[7-(oxetan-3-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]propan-2-ol?
The canonical SMILES for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[7-(oxetan-3-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]propan-2-ol is O[C@H](CNc1n[nH]c2c(NC3COC3)ncnc12)CN1CCc2ccccc2C1.
What is the InChIKey of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[7-(oxetan-3-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]propan-2-ol?
The InChIKey is JLIJFJUDUPDCOP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25N7O2/c28-16(9-27-6-5-13-3-1-2-4-14(13)8-27)7-21-20-17-18(25-26-20)19(23-12-22-17)24-15-10-29-11-15/h1-4,12,15-16,28H,5-11H2,(H2,21,25,26)(H,22,23,24)/t16-/m1/s1.
What are the key properties of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[7-(oxetan-3-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]propan-2-ol?
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[7-(oxetan-3-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]propan-2-ol has a molecular weight of 395.47 g/mol, XLogP of 0.99, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[7-(oxetan-3-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]propan-2-ol is sourced from PubChem (CID 162518267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).