4-[5-[(3R)-3-methyl-3-(methylideneamino)morpholin-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-1-yl]benzonitrile

C22H20N8O — CID 163485824

IUPAC4-[5-[(3R)-3-methyl-3-(methylideneamino)morpholin-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-1-yl]benzonitrile
SMILESC=N[C@@]1(C)COCCN1c1ccc2c(n1)c(-c1ccn[nH]1)nn2-c1ccc(C#N)cc1
InChIInChI=1S/C22H20N8O/c1-22(24-2)14-31-12-11-29(22)19-8-7-18-21(26-19)20(17-9-10-25-27-17)28-30(18)16-5-3-15(13-23)4-6-16/h3-10H,2,11-12,14H2,1H3,(H,25,27)/t22-/m1/s1
InChIKeyCILBASSWVQOZHC-JOCHJYFZSA-N
MW412.46 g/mol
LogP2.94
Rot. Bonds4

About 4-[5-[(3R)-3-methyl-3-(methylideneamino)morpholin-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-1-yl]benzonitrile

4-[5-[(3R)-3-methyl-3-(methylideneamino)morpholin-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-1-yl]benzonitrile (PubChem CID 163485824) has the molecular formula C22H20N8O and a molecular weight of 412.46 g/mol. Its IUPAC name is 4-[5-[(3R)-3-methyl-3-(methylideneamino)morpholin-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(3R)-3-methyl-3-(methylideneamino)morpholin-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-1-yl]benzonitrile
PubChem CID163485824
Molecular FormulaC22H20N8O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name4-[5-[(3R)-3-methyl-3-(methylideneamino)morpholin-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-1-yl]benzonitrile
SMILESC=N[C@@]1(C)COCCN1c1ccc2c(n1)c(-c1ccn[nH]1)nn2-c1ccc(C#N)cc1
InChIInChI=1S/C22H20N8O/c1-22(24-2)14-31-12-11-29(22)19-8-7-18-21(26-19)20(17-9-10-25-27-17)28-30(18)16-5-3-15(13-23)4-6-16/h3-10H,2,11-12,14H2,1H3,(H,25,27)/t22-/m1/s1
InChIKeyCILBASSWVQOZHC-JOCHJYFZSA-N
XLogP2.94
TPSA108.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3R)-3-methyl-3-(methylideneamino)morpholin-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 4-[5-[(3R)-3-methyl-3-(methylideneamino)morpholin-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-1-yl]benzonitrile (CID 163485824) is 4-[5-[(3R)-3-methyl-3-(methylideneamino)morpholin-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(3R)-3-methyl-3-(methylideneamino)morpholin-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 4-[5-[(3R)-3-methyl-3-(methylideneamino)morpholin-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-1-yl]benzonitrile is C=N[C@@]1(C)COCCN1c1ccc2c(n1)c(-c1ccn[nH]1)nn2-c1ccc(C#N)cc1.
What is the InChIKey of 4-[5-[(3R)-3-methyl-3-(methylideneamino)morpholin-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-1-yl]benzonitrile?
The InChIKey is CILBASSWVQOZHC-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H20N8O/c1-22(24-2)14-31-12-11-29(22)19-8-7-18-21(26-19)20(17-9-10-25-27-17)28-30(18)16-5-3-15(13-23)4-6-16/h3-10H,2,11-12,14H2,1H3,(H,25,27)/t22-/m1/s1.
What are the key properties of 4-[5-[(3R)-3-methyl-3-(methylideneamino)morpholin-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-1-yl]benzonitrile?
4-[5-[(3R)-3-methyl-3-(methylideneamino)morpholin-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-1-yl]benzonitrile has a molecular weight of 412.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3R)-3-methyl-3-(methylideneamino)morpholin-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[4,3-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 163485824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).