[1-[2-chloro-4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid

C20H23ClN4O3 — CID 135284786

IUPAC[1-[2-chloro-4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(C)CC(C)(COc1ccc(-c2ccnc3[nH]ncc23)cc1Cl)NC(=O)O
InChIInChI=1S/C20H23ClN4O3/c1-12(2)9-20(3,24-19(26)27)11-28-17-5-4-13(8-16(17)21)14-6-7-22-18-15(14)10-23-25-18/h4-8,10,12,24H,9,11H2,1-3H3,(H,26,27)(H,22,23,25)
InChIKeyAQBLKSYSKPIZFP-UHFFFAOYSA-N
MW402.88 g/mol
LogP4.73
Rot. Bonds7

About [1-[2-chloro-4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid

[1-[2-chloro-4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid (PubChem CID 135284786) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is [1-[2-chloro-4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[2-chloro-4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
PubChem CID135284786
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name[1-[2-chloro-4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(C)CC(C)(COc1ccc(-c2ccnc3[nH]ncc23)cc1Cl)NC(=O)O
InChIInChI=1S/C20H23ClN4O3/c1-12(2)9-20(3,24-19(26)27)11-28-17-5-4-13(8-16(17)21)14-6-7-22-18-15(14)10-23-25-18/h4-8,10,12,24H,9,11H2,1-3H3,(H,26,27)(H,22,23,25)
InChIKeyAQBLKSYSKPIZFP-UHFFFAOYSA-N
XLogP4.73
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-1H-pyrazolo[3,4-b]pyridine
CID 145286186
[1-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-cyanophenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284555
[2,4-dimethyl-1-(2-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylphenoxy)pentan-2-yl]carbamic acid
CID 135284797
[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284692
1-[2-chloro-4-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine
CID 137459412
methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]carbamate;methyl N-[4-[3-chloro-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]pyrimidin-2-yl]carbamate
CID 160961778
[1-[[6-[2-(difluoromethyl)-4-pyridinyl]-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118419779
[1-[[2-(fluoromethyl)-6-[2-(fluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135282398
[1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118419749
[1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118420236
[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284490
[1-[2-chloro-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175150828

Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The IUPAC name of [1-[2-chloro-4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid (CID 135284786) is [1-[2-chloro-4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid.
What is the SMILES notation for [1-[2-chloro-4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The canonical SMILES for [1-[2-chloro-4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid is CC(C)CC(C)(COc1ccc(-c2ccnc3[nH]ncc23)cc1Cl)NC(=O)O.
What is the InChIKey of [1-[2-chloro-4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The InChIKey is AQBLKSYSKPIZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-12(2)9-20(3,24-19(26)27)11-28-17-5-4-13(8-16(17)21)14-6-7-22-18-15(14)10-23-25-18/h4-8,10,12,24H,9,11H2,1-3H3,(H,26,27)(H,22,23,25).
What are the key properties of [1-[2-chloro-4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
[1-[2-chloro-4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid has a molecular weight of 402.88 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-4-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid is sourced from PubChem (CID 135284786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).