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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Related Compounds

molecular hydrogen;8-(3-phenoxyprop-1-ynyl)-6-piperazin-1-yl-7H-purine
CID 144964244
(E)-4-morpholin-4-yl-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 118525041
1-[(3R)-3-[[8-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525153
1-[3-[[8-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525162
N-[(3S)-pyrrolidin-3-yl]-7H-purin-6-amine
CID 140997133
N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[3-[[8-[3-(4-methoxyphenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[1-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 158464690
N-[(3S)-azepan-3-yl]-7H-purin-6-amine
CID 167844435
tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane
CID 144964189
N-[(3R)-pyrrolidin-3-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 141413091
N-pyrrolidin-3-ylpyridin-2-amine
CID 19814840
N-piperidin-4-yl-7H-purin-6-amine
CID 24689570
5-methoxy-6-methyl-N-pyrrolidin-3-ylpyrimidin-4-amine
CID 83834197

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).