(3R,4S)-4-(3-methoxyphenyl)-1-(7H-purin-6-yl)pyrrolidin-3-amine

C16H18N6O — CID 72851598

IUPAC(3R,4S)-4-(3-methoxyphenyl)-1-(7H-purin-6-yl)pyrrolidin-3-amine
SMILESCOc1cccc([C@H]2CN(c3ncnc4nc[nH]c34)C[C@@H]2N)c1
InChIInChI=1S/C16H18N6O/c1-23-11-4-2-3-10(5-11)12-6-22(7-13(12)17)16-14-15(19-8-18-14)20-9-21-16/h2-5,8-9,12-13H,6-7,17H2,1H3,(H,18,19,20,21)/t12-,13+/m1/s1
InChIKeyAYKARLAIKYRSKC-OLZOCXBDSA-N
MW310.36 g/mol
LogP1.29
Rot. Bonds3

About (3R,4S)-4-(3-methoxyphenyl)-1-(7H-purin-6-yl)pyrrolidin-3-amine

(3R,4S)-4-(3-methoxyphenyl)-1-(7H-purin-6-yl)pyrrolidin-3-amine (PubChem CID 72851598) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is (3R,4S)-4-(3-methoxyphenyl)-1-(7H-purin-6-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(3-methoxyphenyl)-1-(7H-purin-6-yl)pyrrolidin-3-amine
PubChem CID72851598
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name(3R,4S)-4-(3-methoxyphenyl)-1-(7H-purin-6-yl)pyrrolidin-3-amine
SMILESCOc1cccc([C@H]2CN(c3ncnc4nc[nH]c34)C[C@@H]2N)c1
InChIInChI=1S/C16H18N6O/c1-23-11-4-2-3-10(5-11)12-6-22(7-13(12)17)16-14-15(19-8-18-14)20-9-21-16/h2-5,8-9,12-13H,6-7,17H2,1H3,(H,18,19,20,21)/t12-,13+/m1/s1
InChIKeyAYKARLAIKYRSKC-OLZOCXBDSA-N
XLogP1.29
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7H-purine;dihydrochloride
CID 171330744
(2S,6R)-2,6-dimethyl-4-(7H-purin-6-yl)morpholine
CID 756697
(3R,4S)-1-cyclopentyl-4-(3-methoxyphenyl)pyrrolidin-3-amine;dihydrochloride
CID 154897459
4-(3-methoxyphenyl)-1-propan-2-ylpiperidin-3-amine
CID 83546674
6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-7H-purine
CID 133348137
2-(3-methoxyphenyl)cyclopentan-1-amine
CID 62605139
8-methoxynaphthalen-2-ol;6-pyrrolidin-1-yl-7H-purine
CID 143922929
2-(7H-purin-6-yl)-3,4-dihydro-1H-isoquinolin-4-ol
CID 70753701
5-[[(3R,4R)-4-methoxy-1-(7H-purin-6-yl)pyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole
CID 135104274
(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 56871667
(3R,5R)-5-(3-fluorophenyl)-1-(7H-purin-6-yl)pyrrolidin-3-ol
CID 129447470
(3R,4S)-4-(3-ethoxyphenyl)-1-methylpyrrolidin-3-amine
CID 99986785

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-methoxyphenyl)-1-(7H-purin-6-yl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-(3-methoxyphenyl)-1-(7H-purin-6-yl)pyrrolidin-3-amine (CID 72851598) is (3R,4S)-4-(3-methoxyphenyl)-1-(7H-purin-6-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-(3-methoxyphenyl)-1-(7H-purin-6-yl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-(3-methoxyphenyl)-1-(7H-purin-6-yl)pyrrolidin-3-amine is COc1cccc([C@H]2CN(c3ncnc4nc[nH]c34)C[C@@H]2N)c1.
What is the InChIKey of (3R,4S)-4-(3-methoxyphenyl)-1-(7H-purin-6-yl)pyrrolidin-3-amine?
The InChIKey is AYKARLAIKYRSKC-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H18N6O/c1-23-11-4-2-3-10(5-11)12-6-22(7-13(12)17)16-14-15(19-8-18-14)20-9-21-16/h2-5,8-9,12-13H,6-7,17H2,1H3,(H,18,19,20,21)/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-4-(3-methoxyphenyl)-1-(7H-purin-6-yl)pyrrolidin-3-amine?
(3R,4S)-4-(3-methoxyphenyl)-1-(7H-purin-6-yl)pyrrolidin-3-amine has a molecular weight of 310.36 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-methoxyphenyl)-1-(7H-purin-6-yl)pyrrolidin-3-amine is sourced from PubChem (CID 72851598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).