[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone

C20H25N7O3 — CID 110155297

IUPAC[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
SMILESCN(C)CCOc1ccc(C(=O)N2C[C@H](O)[C@@H](n3cnc4c(N)ncnc43)C2)cc1
InChIInChI=1S/C20H25N7O3/c1-25(2)7-8-30-14-5-3-13(4-6-14)20(29)26-9-15(16(28)10-26)27-12-24-17-18(21)22-11-23-19(17)27/h3-6,11-12,15-16,28H,7-10H2,1-2H3,(H2,21,22,23)/t15-,16-/m0/s1
InChIKeyZWLRCRSDWURWAL-HOTGVXAUSA-N
MW411.47 g/mol
LogP0.41
Rot. Bonds6

About [(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone

[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone (PubChem CID 110155297) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is [(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
PubChem CID110155297
Molecular FormulaC20H25N7O3
Molecular Weight411.47 g/mol
Exact Mass411.20
IUPAC Name[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
SMILESCN(C)CCOc1ccc(C(=O)N2C[C@H](O)[C@@H](n3cnc4c(N)ncnc43)C2)cc1
InChIInChI=1S/C20H25N7O3/c1-25(2)7-8-30-14-5-3-13(4-6-14)20(29)26-9-15(16(28)10-26)27-12-24-17-18(21)22-11-23-19(17)27/h3-6,11-12,15-16,28H,7-10H2,1-2H3,(H2,21,22,23)/t15-,16-/m0/s1
InChIKeyZWLRCRSDWURWAL-HOTGVXAUSA-N
XLogP0.41
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone with MolForge

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Related Compounds

[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 110162785
N-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide
CID 110154626
(2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 133065213
N-[(1R,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-N-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide
CID 110146002
9-[3-[2-(dimethylamino)ethoxy]cyclopentyl]purin-6-amine
CID 22985712
butyl 4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylate
CID 19996044
2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid
CID 102480260
[(3S,4S)-3-(2,6-diaminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-(1-propan-2-ylbenzimidazol-5-yl)methanone
CID 110162855
3-[3-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 110148228
[4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone
CID 118787188
[(2S)-2-[6-(2-aminopyrimidin-5-yl)-2-pyridinyl]morpholin-4-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 124991440
(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 23241675

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone?
The IUPAC name of [(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone (CID 110155297) is [(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone.
What is the SMILES notation for [(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone?
The canonical SMILES for [(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone is CN(C)CCOc1ccc(C(=O)N2C[C@H](O)[C@@H](n3cnc4c(N)ncnc43)C2)cc1.
What is the InChIKey of [(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone?
The InChIKey is ZWLRCRSDWURWAL-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-25(2)7-8-30-14-5-3-13(4-6-14)20(29)26-9-15(16(28)10-26)27-12-24-17-18(21)22-11-23-19(17)27/h3-6,11-12,15-16,28H,7-10H2,1-2H3,(H2,21,22,23)/t15-,16-/m0/s1.
What are the key properties of [(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone?
[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone has a molecular weight of 411.47 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone is sourced from PubChem (CID 110155297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).