4-[[1-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N'-hydroxybenzenecarboximidamide

C21H19N7O — CID 91453622

IUPAC4-[[1-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(Nc2ncc3cnn([C@H]4CCc5ccccc54)c3n2)cc1
InChIInChI=1S/C21H19N7O/c22-19(27-29)14-5-8-16(9-6-14)25-21-23-11-15-12-24-28(20(15)26-21)18-10-7-13-3-1-2-4-17(13)18/h1-6,8-9,11-12,18,29H,7,10H2,(H2,22,27)(H,23,25,26)/t18-/m0/s1
InChIKeyMKVMQIFACXQHDI-SFHVURJKSA-N
MW385.43 g/mol
LogP3.20
Rot. Bonds4

About 4-[[1-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N'-hydroxybenzenecarboximidamide

4-[[1-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N'-hydroxybenzenecarboximidamide (PubChem CID 91453622) has the molecular formula C21H19N7O and a molecular weight of 385.43 g/mol. Its IUPAC name is 4-[[1-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[[1-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N'-hydroxybenzenecarboximidamide
PubChem CID91453622
Molecular FormulaC21H19N7O
Molecular Weight385.43 g/mol
Exact Mass385.17
IUPAC Name4-[[1-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(Nc2ncc3cnn([C@H]4CCc5ccccc54)c3n2)cc1
InChIInChI=1S/C21H19N7O/c22-19(27-29)14-5-8-16(9-6-14)25-21-23-11-15-12-24-28(20(15)26-21)18-10-7-13-3-1-2-4-17(13)18/h1-6,8-9,11-12,18,29H,7,10H2,(H2,22,27)(H,23,25,26)/t18-/m0/s1
InChIKeyMKVMQIFACXQHDI-SFHVURJKSA-N
XLogP3.20
TPSA114.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]benzohydrazide
CID 25001911
1-(2,3-dihydro-1H-inden-1-yl)-N-phenylpyrazolo[3,4-d]pyrimidin-6-amine
CID 141212767
N-[4-[[1-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide
CID 24998095
N-[4-[[1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide
CID 24997477
1-[(1S)-1,2-dihydroacenaphthylen-1-yl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 24999961
N-(2,3-dihydroxypropyl)-N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]methanesulfonamide
CID 68704485
1-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(4-morpholin-4-ylphenyl)pyrazolo[4,3-c]pyridin-6-amine
CID 68826736
N-[4-[[1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
CID 68706969
1-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol
CID 143730565
tert-butyl 4-[4-[[6-cyano-8-(2,3-dihydro-1H-inden-1-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 155572174
7-(2,3-dihydro-1H-inden-1-yl)-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
CID 44548056
2-(2,3-dihydro-1H-inden-1-yl)pyrazol-3-amine
CID 16793666

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[[1-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N'-hydroxybenzenecarboximidamide (CID 91453622) is 4-[[1-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[[1-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[[1-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(Nc2ncc3cnn([C@H]4CCc5ccccc54)c3n2)cc1.
What is the InChIKey of 4-[[1-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is MKVMQIFACXQHDI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19N7O/c22-19(27-29)14-5-8-16(9-6-14)25-21-23-11-15-12-24-28(20(15)26-21)18-10-7-13-3-1-2-4-17(13)18/h1-6,8-9,11-12,18,29H,7,10H2,(H2,22,27)(H,23,25,26)/t18-/m0/s1.
What are the key properties of 4-[[1-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N'-hydroxybenzenecarboximidamide?
4-[[1-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 385.43 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 91453622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).