(3R)-4-[4-(3-isocyano-3-methylbut-1-ynyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]-3-methylmorpholine

C20H21N7O — CID 176647491

IUPAC(3R)-4-[4-(3-isocyano-3-methylbut-1-ynyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]-3-methylmorpholine
SMILES[C-]#[N+]C(C)(C)C#Cc1cc(N2CCOC[C@H]2C)nc2c1cnn2-c1ccn[nH]1
InChIInChI=1S/C20H21N7O/c1-14-13-28-10-9-26(14)18-11-15(5-7-20(2,3)21-4)16-12-23-27(19(16)24-18)17-6-8-22-25-17/h6,8,11-12,14H,9-10,13H2,1-3H3,(H,22,25)/t14-/m1/s1
InChIKeyDZXJQKQHMLVFLV-CQSZACIVSA-N
MW375.44 g/mol
LogP2.42
Rot. Bonds2

About (3R)-4-[4-(3-isocyano-3-methylbut-1-ynyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]-3-methylmorpholine

(3R)-4-[4-(3-isocyano-3-methylbut-1-ynyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]-3-methylmorpholine (PubChem CID 176647491) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is (3R)-4-[4-(3-isocyano-3-methylbut-1-ynyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[4-(3-isocyano-3-methylbut-1-ynyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]-3-methylmorpholine
PubChem CID176647491
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name(3R)-4-[4-(3-isocyano-3-methylbut-1-ynyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]-3-methylmorpholine
SMILES[C-]#[N+]C(C)(C)C#Cc1cc(N2CCOC[C@H]2C)nc2c1cnn2-c1ccn[nH]1
InChIInChI=1S/C20H21N7O/c1-14-13-28-10-9-26(14)18-11-15(5-7-20(2,3)21-4)16-12-23-27(19(16)24-18)17-6-8-22-25-17/h6,8,11-12,14H,9-10,13H2,1-3H3,(H,22,25)/t14-/m1/s1
InChIKeyDZXJQKQHMLVFLV-CQSZACIVSA-N
XLogP2.42
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R)-4-[4-(3-isocyano-3-methylbut-1-ynyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]-3-methylmorpholine with MolForge

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Related Compounds

3-methyl-4-[4-(2-methylpyrazol-3-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]morpholine
CID 175084886
2-[6-[(3R)-3-ethylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]-2-methylpropanenitrile
CID 166726969
cyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-λ6-sulfane
CID 175679888
8-[4-[(3S)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 177313312
methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-pyridin-4-yl-λ6-sulfane
CID 176598553
2-[5-hydroxy-2-methyl-5-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]cyclohexyl]acetonitrile
CID 166092115
[7-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]spiro[3.5]nonan-8-yl]methanol
CID 155585683
(3R)-3-methyl-4-[9-methylsulfonyl-3-(1H-pyrazol-5-yl)pyrazolo[5,4-c][2,6]naphthyridin-5-yl]morpholine
CID 174179967
[(3S)-4-[6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]morpholin-3-yl]methanol
CID 177313438
2-[7-[(3R)-3-methylmorpholin-4-yl]-10-(1H-pyrazol-5-yl)-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]ethanol;2,2,2-trifluoroacetic acid
CID 175729827
4-[4-(1-methylsulfanylcyclopropyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]morpholine
CID 156754152
6-[(3R)-3-methylmorpholin-4-yl]-4-(4-methylsulfonylphenyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-3-amine
CID 178066128

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(3-isocyano-3-methylbut-1-ynyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[4-(3-isocyano-3-methylbut-1-ynyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]-3-methylmorpholine (CID 176647491) is (3R)-4-[4-(3-isocyano-3-methylbut-1-ynyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[4-(3-isocyano-3-methylbut-1-ynyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[4-(3-isocyano-3-methylbut-1-ynyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]-3-methylmorpholine is [C-]#[N+]C(C)(C)C#Cc1cc(N2CCOC[C@H]2C)nc2c1cnn2-c1ccn[nH]1.
What is the InChIKey of (3R)-4-[4-(3-isocyano-3-methylbut-1-ynyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]-3-methylmorpholine?
The InChIKey is DZXJQKQHMLVFLV-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N7O/c1-14-13-28-10-9-26(14)18-11-15(5-7-20(2,3)21-4)16-12-23-27(19(16)24-18)17-6-8-22-25-17/h6,8,11-12,14H,9-10,13H2,1-3H3,(H,22,25)/t14-/m1/s1.
What are the key properties of (3R)-4-[4-(3-isocyano-3-methylbut-1-ynyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]-3-methylmorpholine?
(3R)-4-[4-(3-isocyano-3-methylbut-1-ynyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]-3-methylmorpholine has a molecular weight of 375.44 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(3-isocyano-3-methylbut-1-ynyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]-3-methylmorpholine is sourced from PubChem (CID 176647491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).