4-[(3S)-3-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-2-yl]amino]pyrrolidin-1-yl]benzonitrile

C22H25N7O3 — CID 142665020

IUPAC4-[(3S)-3-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-2-yl]amino]pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC[C@H](Nc3ncc4ncn([C@@H]5C[C@H](CO)[C@@H](O)[C@H]5O)c4n3)C2)cc1
InChIInChI=1S/C22H25N7O3/c23-8-13-1-3-16(4-2-13)28-6-5-15(10-28)26-22-24-9-17-21(27-22)29(12-25-17)18-7-14(11-30)19(31)20(18)32/h1-4,9,12,14-15,18-20,30-32H,5-7,10-11H2,(H,24,26,27)/t14-,15+,18-,19-,20+/m1/s1
InChIKeyVUPZXHHFXGRSLH-DGWIIEBVSA-N
MW435.49 g/mol
LogP0.66
Rot. Bonds5

About 4-[(3S)-3-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-2-yl]amino]pyrrolidin-1-yl]benzonitrile

4-[(3S)-3-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-2-yl]amino]pyrrolidin-1-yl]benzonitrile (PubChem CID 142665020) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is 4-[(3S)-3-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-2-yl]amino]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-2-yl]amino]pyrrolidin-1-yl]benzonitrile
PubChem CID142665020
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name4-[(3S)-3-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-2-yl]amino]pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC[C@H](Nc3ncc4ncn([C@@H]5C[C@H](CO)[C@@H](O)[C@H]5O)c4n3)C2)cc1
InChIInChI=1S/C22H25N7O3/c23-8-13-1-3-16(4-2-13)28-6-5-15(10-28)26-22-24-9-17-21(27-22)29(12-25-17)18-7-14(11-30)19(31)20(18)32/h1-4,9,12,14-15,18-20,30-32H,5-7,10-11H2,(H,24,26,27)/t14-,15+,18-,19-,20+/m1/s1
InChIKeyVUPZXHHFXGRSLH-DGWIIEBVSA-N
XLogP0.66
TPSA143.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[(3S)-3-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-2-yl]amino]pyrrolidin-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-2-yl]amino]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3S)-3-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-2-yl]amino]pyrrolidin-1-yl]benzonitrile (CID 142665020) is 4-[(3S)-3-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-2-yl]amino]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3S)-3-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-2-yl]amino]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3S)-3-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-2-yl]amino]pyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2CC[C@H](Nc3ncc4ncn([C@@H]5C[C@H](CO)[C@@H](O)[C@H]5O)c4n3)C2)cc1.
What is the InChIKey of 4-[(3S)-3-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-2-yl]amino]pyrrolidin-1-yl]benzonitrile?
The InChIKey is VUPZXHHFXGRSLH-DGWIIEBVSA-N. The full InChI is InChI=1S/C22H25N7O3/c23-8-13-1-3-16(4-2-13)28-6-5-15(10-28)26-22-24-9-17-21(27-22)29(12-25-17)18-7-14(11-30)19(31)20(18)32/h1-4,9,12,14-15,18-20,30-32H,5-7,10-11H2,(H,24,26,27)/t14-,15+,18-,19-,20+/m1/s1.
What are the key properties of 4-[(3S)-3-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-2-yl]amino]pyrrolidin-1-yl]benzonitrile?
4-[(3S)-3-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-2-yl]amino]pyrrolidin-1-yl]benzonitrile has a molecular weight of 435.49 g/mol, XLogP of 0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]purin-2-yl]amino]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 142665020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).