6-chloro-2,4-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C17H16ClN5O2 — CID 139945897

IUPAC6-chloro-2,4-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCC1CN(C)c2cc(Cl)cc(C(=O)Nc3ccnc4[nH]ncc34)c2O1
InChIInChI=1S/C17H16ClN5O2/c1-9-8-23(2)14-6-10(18)5-11(15(14)25-9)17(24)21-13-3-4-19-16-12(13)7-20-22-16/h3-7,9H,8H2,1-2H3,(H2,19,20,21,22,24)
InChIKeyUWWJKRJGUXDJJL-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.08
Rot. Bonds2

About 6-chloro-2,4-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

6-chloro-2,4-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 139945897) has the molecular formula C17H16ClN5O2 and a molecular weight of 357.80 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-2,4-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID139945897
Molecular FormulaC17H16ClN5O2
Molecular Weight357.80 g/mol
Exact Mass357.10
IUPAC Name6-chloro-2,4-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCC1CN(C)c2cc(Cl)cc(C(=O)Nc3ccnc4[nH]ncc34)c2O1
InChIInChI=1S/C17H16ClN5O2/c1-9-8-23(2)14-6-10(18)5-11(15(14)25-9)17(24)21-13-3-4-19-16-12(13)7-20-22-16/h3-7,9H,8H2,1-2H3,(H2,19,20,21,22,24)
InChIKeyUWWJKRJGUXDJJL-UHFFFAOYSA-N
XLogP3.08
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-chloro-2,4-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide with MolForge

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Related Compounds

6-chloro-4-methyl-3-oxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,4-benzoxazine-8-carboxamide;ethane
CID 142093101
4-(1-aminoethyl)-2-methyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120471
(4R)-4-amino-6-methyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide
CID 69046895
4-amino-6-chloro-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide
CID 22337346
4-(aminomethyl)-3,5-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120510
4-(1-aminoethyl)-3-(furan-3-yl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 16665440
(3R)-3-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1-benzothiophene-6-carboxamide
CID 69047662
4-(2-aminopropan-2-yl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrochloride
CID 70284946
4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 76849006
4-(1-aminoethyl)-2-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrobromide
CID 22120534
4-(aminomethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrobromide
CID 22353672
3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 76848987

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,4-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 6-chloro-2,4-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 139945897) is 6-chloro-2,4-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 6-chloro-2,4-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 6-chloro-2,4-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CC1CN(C)c2cc(Cl)cc(C(=O)Nc3ccnc4[nH]ncc34)c2O1.
What is the InChIKey of 6-chloro-2,4-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is UWWJKRJGUXDJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2/c1-9-8-23(2)14-6-10(18)5-11(15(14)25-9)17(24)21-13-3-4-19-16-12(13)7-20-22-16/h3-7,9H,8H2,1-2H3,(H2,19,20,21,22,24).
What are the key properties of 6-chloro-2,4-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
6-chloro-2,4-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 357.80 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,4-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 139945897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).