2-butoxy-7-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C20H25N5O — CID 118900096

IUPAC2-butoxy-7-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCCOc1nc(N)c2[nH]cc(Cc3ccc4c(c3)CCNC4)c2n1
InChIInChI=1S/C20H25N5O/c1-2-3-8-26-20-24-17-16(12-23-18(17)19(21)25-20)10-13-4-5-15-11-22-7-6-14(15)9-13/h4-5,9,12,22-23H,2-3,6-8,10-11H2,1H3,(H2,21,24,25)
InChIKeyYGEMNHORGJERNJ-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.96
Rot. Bonds6

About 2-butoxy-7-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine

2-butoxy-7-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 118900096) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-butoxy-7-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-butoxy-7-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID118900096
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name2-butoxy-7-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCCOc1nc(N)c2[nH]cc(Cc3ccc4c(c3)CCNC4)c2n1
InChIInChI=1S/C20H25N5O/c1-2-3-8-26-20-24-17-16(12-23-18(17)19(21)25-20)10-13-4-5-15-11-22-7-6-14(15)9-13/h4-5,9,12,22-23H,2-3,6-8,10-11H2,1H3,(H2,21,24,25)
InChIKeyYGEMNHORGJERNJ-UHFFFAOYSA-N
XLogP2.96
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-7-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-butoxy-7-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 118900096) is 2-butoxy-7-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-butoxy-7-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-butoxy-7-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine is CCCCOc1nc(N)c2[nH]cc(Cc3ccc4c(c3)CCNC4)c2n1.
What is the InChIKey of 2-butoxy-7-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is YGEMNHORGJERNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-2-3-8-26-20-24-17-16(12-23-18(17)19(21)25-20)10-13-4-5-15-11-22-7-6-14(15)9-13/h4-5,9,12,22-23H,2-3,6-8,10-11H2,1H3,(H2,21,24,25).
What are the key properties of 2-butoxy-7-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
2-butoxy-7-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 351.45 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-7-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 118900096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).