2-[[1-[3-[(4-chlorophenyl)-hydroxymethyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]acetonitrile

C19H19ClN6O — CID 142419678

IUPAC2-[[1-[3-[(4-chlorophenyl)-hydroxymethyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]acetonitrile
SMILESN#CCNc1ncnc2c1cnn2C1CCC(C(O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H19ClN6O/c20-14-4-1-12(2-5-14)17(27)13-3-6-15(9-13)26-19-16(10-25-26)18(22-8-7-21)23-11-24-19/h1-2,4-5,10-11,13,15,17,27H,3,6,8-9H2,(H,22,23,24)
InChIKeyBVFJHIOUANJOJG-UHFFFAOYSA-N
MW382.86 g/mol
LogP3.49
Rot. Bonds5

About 2-[[1-[3-[(4-chlorophenyl)-hydroxymethyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]acetonitrile

2-[[1-[3-[(4-chlorophenyl)-hydroxymethyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]acetonitrile (PubChem CID 142419678) has the molecular formula C19H19ClN6O and a molecular weight of 382.86 g/mol. Its IUPAC name is 2-[[1-[3-[(4-chlorophenyl)-hydroxymethyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[1-[3-[(4-chlorophenyl)-hydroxymethyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]acetonitrile
PubChem CID142419678
Molecular FormulaC19H19ClN6O
Molecular Weight382.86 g/mol
Exact Mass382.13
IUPAC Name2-[[1-[3-[(4-chlorophenyl)-hydroxymethyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]acetonitrile
SMILESN#CCNc1ncnc2c1cnn2C1CCC(C(O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H19ClN6O/c20-14-4-1-12(2-5-14)17(27)13-3-6-15(9-13)26-19-16(10-25-26)18(22-8-7-21)23-11-24-19/h1-2,4-5,10-11,13,15,17,27H,3,6,8-9H2,(H,22,23,24)
InChIKeyBVFJHIOUANJOJG-UHFFFAOYSA-N
XLogP3.49
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(4-chlorophenyl)-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol
CID 38006236
(1S)-1-(4-chlorophenyl)-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol
CID 38006229
acetamide;[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-(4-chlorophenyl)methanol
CID 155706333
1-[1-[(1R,2S,3R,4R)-4-[(4-chlorophenyl)-hydroxymethyl]-2,3-dihydroxycyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylurea
CID 142419547
1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 4100004
N-[7-[3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide
CID 142419611
[1-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]urea
CID 135318277
N-[1-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylprop-2-enamide
CID 135317296
2-[4-(ethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 63022258
1-(4-tert-butylphenyl)-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol
CID 111421559
1-[2-chloro-2-(4-chlorophenyl)ethyl]-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 52951669
N-[(2,6-difluorophenyl)methyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 91756043

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-[(4-chlorophenyl)-hydroxymethyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[[1-[3-[(4-chlorophenyl)-hydroxymethyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]acetonitrile (CID 142419678) is 2-[[1-[3-[(4-chlorophenyl)-hydroxymethyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[1-[3-[(4-chlorophenyl)-hydroxymethyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[[1-[3-[(4-chlorophenyl)-hydroxymethyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]acetonitrile is N#CCNc1ncnc2c1cnn2C1CCC(C(O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[[1-[3-[(4-chlorophenyl)-hydroxymethyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]acetonitrile?
The InChIKey is BVFJHIOUANJOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O/c20-14-4-1-12(2-5-14)17(27)13-3-6-15(9-13)26-19-16(10-25-26)18(22-8-7-21)23-11-24-19/h1-2,4-5,10-11,13,15,17,27H,3,6,8-9H2,(H,22,23,24).
What are the key properties of 2-[[1-[3-[(4-chlorophenyl)-hydroxymethyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]acetonitrile?
2-[[1-[3-[(4-chlorophenyl)-hydroxymethyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]acetonitrile has a molecular weight of 382.86 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-[(4-chlorophenyl)-hydroxymethyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 142419678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).