1-[2-(oxolan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol

C26H29N7O3 — CID 138554069

IUPAC1-[2-(oxolan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol
SMILESC=CCN1C(O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2N1c1ccnc(OC2CCOC2)c1
InChIInChI=1S/C26H29N7O3/c1-2-10-32-25(34)22-15-29-26(30-19-4-3-18-14-27-8-5-17(18)12-19)31-24(22)33(32)20-6-9-28-23(13-20)36-21-7-11-35-16-21/h2-4,6,9,12-13,15,21,25,27,34H,1,5,7-8,10-11,14,16H2,(H,29,30,31)
InChIKeyMYXJYSYSMQFBCH-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.97
Rot. Bonds7

About 1-[2-(oxolan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol

1-[2-(oxolan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol (PubChem CID 138554069) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 1-[2-(oxolan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol.

Molecular Properties

Compound Name1-[2-(oxolan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol
PubChem CID138554069
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name1-[2-(oxolan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol
SMILESC=CCN1C(O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2N1c1ccnc(OC2CCOC2)c1
InChIInChI=1S/C26H29N7O3/c1-2-10-32-25(34)22-15-29-26(30-19-4-3-18-14-27-8-5-17(18)12-19)31-24(22)33(32)20-6-9-28-23(13-20)36-21-7-11-35-16-21/h2-4,6,9,12-13,15,21,25,27,34H,1,5,7-8,10-11,14,16H2,(H,29,30,31)
InChIKeyMYXJYSYSMQFBCH-UHFFFAOYSA-N
XLogP2.97
TPSA107.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[2-(oxolan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol with MolForge

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Related Compounds

1-(6-dimethylphosphoryl-2-pyridinyl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol
CID 138553840
1-[2-(oxetan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537302
methyl N-[[6-[3-hydroxy-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]methyl]-N-methylcarbamate
CID 138553684
2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536754
1-[2-(aminomethyl)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537465
6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(4-methyl-2-pyridinyl)-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol
CID 163799016
1-[2-(azetidin-1-yl)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537123
4-N-cyclopropyl-2-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrimidine-2,4,5-triamine
CID 156831460
4-(4-fluoroanilino)-N-prop-2-enyl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557143
4-(cyclopropylamino)-N-(2-hydroxyethyl)-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 156831641
2-cyclopropyl-1-[2-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536702
(8R)-2-[3-hydroxy-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol
CID 156524051

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxolan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol?
The IUPAC name of 1-[2-(oxolan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol (CID 138554069) is 1-[2-(oxolan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol.
What is the SMILES notation for 1-[2-(oxolan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol?
The canonical SMILES for 1-[2-(oxolan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol is C=CCN1C(O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2N1c1ccnc(OC2CCOC2)c1.
What is the InChIKey of 1-[2-(oxolan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol?
The InChIKey is MYXJYSYSMQFBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-2-10-32-25(34)22-15-29-26(30-19-4-3-18-14-27-8-5-17(18)12-19)31-24(22)33(32)20-6-9-28-23(13-20)36-21-7-11-35-16-21/h2-4,6,9,12-13,15,21,25,27,34H,1,5,7-8,10-11,14,16H2,(H,29,30,31).
What are the key properties of 1-[2-(oxolan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol?
1-[2-(oxolan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol has a molecular weight of 487.56 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxolan-3-yloxy)-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol is sourced from PubChem (CID 138554069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).