N-[(2-chloro-6-methylphenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide

C22H26ClN5O2 — CID 69008255

IUPACN-[(2-chloro-6-methylphenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(C(=O)NCc3c(C)cccc3Cl)cnc21
InChIInChI=1S/C22H26ClN5O2/c1-3-28-21-17(13-26-28)20(27-15-7-9-30-10-8-15)18(12-24-21)22(29)25-11-16-14(2)5-4-6-19(16)23/h4-6,12-13,15H,3,7-11H2,1-2H3,(H,24,27)(H,25,29)
InChIKeyCMSGBPUXYGLYPP-UHFFFAOYSA-N
MW427.94 g/mol
LogP3.93
Rot. Bonds6

About N-[(2-chloro-6-methylphenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide

N-[(2-chloro-6-methylphenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 69008255) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is N-[(2-chloro-6-methylphenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-methylphenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID69008255
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC NameN-[(2-chloro-6-methylphenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(C(=O)NCc3c(C)cccc3Cl)cnc21
InChIInChI=1S/C22H26ClN5O2/c1-3-28-21-17(13-26-28)20(27-15-7-9-30-10-8-15)18(12-24-21)22(29)25-11-16-14(2)5-4-6-19(16)23/h4-6,12-13,15H,3,7-11H2,1-2H3,(H,24,27)(H,25,29)
InChIKeyCMSGBPUXYGLYPP-UHFFFAOYSA-N
XLogP3.93
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-(dimethylamino)phenyl]methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69011655
N-[1-(2,3-dimethylphenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69246134
N-[(4-cyanophenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69007349
N-(2-amino-2-oxoethyl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69007590
1-ethyl-N-[2-(3-hydroxyphenyl)ethyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69007530
N-[1-(4-chlorophenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 11430270
N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[3-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide
CID 25065398
1-ethyl-N-[2-(1-methylimidazol-4-yl)ethyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 10023724
N-(1,2-diphenylethyl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 11488222
N-[1-(3,5-dimethylphenyl)propyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69246820
1-ethyl-N-[4-(methylsulfamoyl)phenyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69009965
N-[4-(2-amino-2-oxoethyl)phenyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69009912

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylphenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[(2-chloro-6-methylphenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 69008255) is N-[(2-chloro-6-methylphenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-methylphenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(2-chloro-6-methylphenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCOCC3)c(C(=O)NCc3c(C)cccc3Cl)cnc21.
What is the InChIKey of N-[(2-chloro-6-methylphenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is CMSGBPUXYGLYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c1-3-28-21-17(13-26-28)20(27-15-7-9-30-10-8-15)18(12-24-21)22(29)25-11-16-14(2)5-4-6-19(16)23/h4-6,12-13,15H,3,7-11H2,1-2H3,(H,24,27)(H,25,29).
What are the key properties of N-[(2-chloro-6-methylphenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[(2-chloro-6-methylphenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 427.94 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methylphenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 69008255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).