4-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline

C14H13N5 — CID 114401935

IUPAC4-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESc1ccc2c(c1)CNCC2c1nc2ncncc2[nH]1
InChIInChI=1S/C14H13N5/c1-2-4-10-9(3-1)5-15-6-11(10)13-18-12-7-16-8-17-14(12)19-13/h1-4,7-8,11,15H,5-6H2,(H,16,17,18,19)
InChIKeyNHYQLYHYGUCMPC-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.59
Rot. Bonds1

About 4-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline

4-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 114401935) has the molecular formula C14H13N5 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name4-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID114401935
Molecular FormulaC14H13N5
Molecular Weight251.29 g/mol
Exact Mass251.12
IUPAC Name4-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESc1ccc2c(c1)CNCC2c1nc2ncncc2[nH]1
InChIInChI=1S/C14H13N5/c1-2-4-10-9(3-1)5-15-6-11(10)13-18-12-7-16-8-17-14(12)19-13/h1-4,7-8,11,15H,5-6H2,(H,16,17,18,19)
InChIKeyNHYQLYHYGUCMPC-UHFFFAOYSA-N
XLogP1.59
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3H-imidazo[4,5-c]pyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 65263152
8-(1,2,3,4-tetrahydroisoquinolin-4-yl)-7H-purin-6-amine
CID 114607890
1-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline
CID 114401911
3-(7H-purin-8-yl)-1,2,3,4-tetrahydroquinoline
CID 106902586
4-(4,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 81448504
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-imidazo[4,5-b]pyridine
CID 66394584
4-(1H-indazol-6-yl)-1,2,3,4-tetrahydroisoquinoline
CID 68996719
(4R)-4-(1H-indol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 129383682
4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline
CID 65263211
2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazo[4,5-b]pyridine
CID 62719628
8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine
CID 114402597
2-(2,3-dihydro-1H-indol-3-yl)-1H-imidazo[4,5-b]pyridine
CID 80565143

Frequently Asked Questions

What is the IUPAC name of 4-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 4-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline (CID 114401935) is 4-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 4-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 4-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline is c1ccc2c(c1)CNCC2c1nc2ncncc2[nH]1.
What is the InChIKey of 4-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is NHYQLYHYGUCMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5/c1-2-4-10-9(3-1)5-15-6-11(10)13-18-12-7-16-8-17-14(12)19-13/h1-4,7-8,11,15H,5-6H2,(H,16,17,18,19).
What are the key properties of 4-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline?
4-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 251.29 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 114401935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).