2-[[[[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-hydroxymethyl]-methylamino]methyl]-4-fluorobenzonitrile

C20H22FN7O3 — CID 156542118

IUPAC2-[[[[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-hydroxymethyl]-methylamino]methyl]-4-fluorobenzonitrile
SMILESCN(Cc1cc(F)ccc1C#N)C(O)c1[nH]nc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12
InChIInChI=1S/C20H22FN7O3/c1-28(8-11-6-12(21)3-2-10(11)7-22)20(31)16-15-18(23-9-24-19(15)27-26-16)25-13-4-5-14(29)17(13)30/h2-3,6,9,13-14,17,20,29-31H,4-5,8H2,1H3,(H2,23,24,25,26,27)/t13-,14-,17+,20?/m1/s1
InChIKeyOXWVMVZFHWPPHS-SYSVDHIGSA-N
MW427.44 g/mol
LogP0.78
Rot. Bonds6

About 2-[[[[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-hydroxymethyl]-methylamino]methyl]-4-fluorobenzonitrile

2-[[[[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-hydroxymethyl]-methylamino]methyl]-4-fluorobenzonitrile (PubChem CID 156542118) has the molecular formula C20H22FN7O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is 2-[[[[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-hydroxymethyl]-methylamino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[[[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-hydroxymethyl]-methylamino]methyl]-4-fluorobenzonitrile
PubChem CID156542118
Molecular FormulaC20H22FN7O3
Molecular Weight427.44 g/mol
Exact Mass427.18
IUPAC Name2-[[[[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-hydroxymethyl]-methylamino]methyl]-4-fluorobenzonitrile
SMILESCN(Cc1cc(F)ccc1C#N)C(O)c1[nH]nc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12
InChIInChI=1S/C20H22FN7O3/c1-28(8-11-6-12(21)3-2-10(11)7-22)20(31)16-15-18(23-9-24-19(15)27-26-16)25-13-4-5-14(29)17(13)30/h2-3,6,9,13-14,17,20,29-31H,4-5,8H2,1H3,(H2,23,24,25,26,27)/t13-,14-,17+,20?/m1/s1
InChIKeyOXWVMVZFHWPPHS-SYSVDHIGSA-N
XLogP0.78
TPSA154.21 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[[[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-hydroxymethyl]-methylamino]methyl]-4-fluorobenzonitrile with MolForge

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Related Compounds

N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 126623674
N-[(3-cyano-5-fluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 126667289
N-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 126667033
4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 126666918
N-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 126666820
N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 126666923
N-[(3-cyano-2-fluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
CID 158917880
2-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760699
N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 126666996
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760632
2-[[cyclohexyl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760538

Frequently Asked Questions

What is the IUPAC name of 2-[[[[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-hydroxymethyl]-methylamino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[[[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-hydroxymethyl]-methylamino]methyl]-4-fluorobenzonitrile (CID 156542118) is 2-[[[[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-hydroxymethyl]-methylamino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[[[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-hydroxymethyl]-methylamino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[[[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-hydroxymethyl]-methylamino]methyl]-4-fluorobenzonitrile is CN(Cc1cc(F)ccc1C#N)C(O)c1[nH]nc2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12.
What is the InChIKey of 2-[[[[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-hydroxymethyl]-methylamino]methyl]-4-fluorobenzonitrile?
The InChIKey is OXWVMVZFHWPPHS-SYSVDHIGSA-N. The full InChI is InChI=1S/C20H22FN7O3/c1-28(8-11-6-12(21)3-2-10(11)7-22)20(31)16-15-18(23-9-24-19(15)27-26-16)25-13-4-5-14(29)17(13)30/h2-3,6,9,13-14,17,20,29-31H,4-5,8H2,1H3,(H2,23,24,25,26,27)/t13-,14-,17+,20?/m1/s1.
What are the key properties of 2-[[[[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-hydroxymethyl]-methylamino]methyl]-4-fluorobenzonitrile?
2-[[[[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-hydroxymethyl]-methylamino]methyl]-4-fluorobenzonitrile has a molecular weight of 427.44 g/mol, XLogP of 0.78, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-hydroxymethyl]-methylamino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 156542118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).