8-(3-phenoxyprop-1-ynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-purin-6-amine

C18H18N6O — CID 118525139

IUPAC8-(3-phenoxyprop-1-ynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-purin-6-amine
SMILESC(#Cc1nc2ncnc(N[C@@H]3CCNC3)c2[nH]1)COc1ccccc1
InChIInChI=1S/C18H18N6O/c1-2-5-14(6-3-1)25-10-4-7-15-23-16-17(20-12-21-18(16)24-15)22-13-8-9-19-11-13/h1-3,5-6,12-13,19H,8-11H2,(H2,20,21,22,23,24)/t13-/m1/s1
InChIKeyWOINHTYZHHEBJY-CYBMUJFWSA-N
MW334.38 g/mol
LogP1.56
Rot. Bonds4

About 8-(3-phenoxyprop-1-ynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-purin-6-amine

8-(3-phenoxyprop-1-ynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-purin-6-amine (PubChem CID 118525139) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is 8-(3-phenoxyprop-1-ynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-purin-6-amine.

Molecular Properties

Compound Name8-(3-phenoxyprop-1-ynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-purin-6-amine
PubChem CID118525139
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name8-(3-phenoxyprop-1-ynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-purin-6-amine
SMILESC(#Cc1nc2ncnc(N[C@@H]3CCNC3)c2[nH]1)COc1ccccc1
InChIInChI=1S/C18H18N6O/c1-2-5-14(6-3-1)25-10-4-7-15-23-16-17(20-12-21-18(16)24-15)22-13-8-9-19-11-13/h1-3,5-6,12-13,19H,8-11H2,(H2,20,21,22,23,24)/t13-/m1/s1
InChIKeyWOINHTYZHHEBJY-CYBMUJFWSA-N
XLogP1.56
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-phenoxyprop-1-ynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-purin-6-amine?
The IUPAC name of 8-(3-phenoxyprop-1-ynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-purin-6-amine (CID 118525139) is 8-(3-phenoxyprop-1-ynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-purin-6-amine.
What is the SMILES notation for 8-(3-phenoxyprop-1-ynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-purin-6-amine?
The canonical SMILES for 8-(3-phenoxyprop-1-ynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-purin-6-amine is C(#Cc1nc2ncnc(N[C@@H]3CCNC3)c2[nH]1)COc1ccccc1.
What is the InChIKey of 8-(3-phenoxyprop-1-ynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-purin-6-amine?
The InChIKey is WOINHTYZHHEBJY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18N6O/c1-2-5-14(6-3-1)25-10-4-7-15-23-16-17(20-12-21-18(16)24-15)22-13-8-9-19-11-13/h1-3,5-6,12-13,19H,8-11H2,(H2,20,21,22,23,24)/t13-/m1/s1.
What are the key properties of 8-(3-phenoxyprop-1-ynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-purin-6-amine?
8-(3-phenoxyprop-1-ynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-purin-6-amine has a molecular weight of 334.38 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-phenoxyprop-1-ynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-purin-6-amine is sourced from PubChem (CID 118525139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).