2,2-dimethyl-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]propanamide

C18H18N6O2 — CID 140837893

IUPAC2,2-dimethyl-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1noc2cc(Nc3[nH]nc4ncccc34)ccc12
InChIInChI=1S/C18H18N6O2/c1-18(2,3)17(25)21-16-11-7-6-10(9-13(11)26-24-16)20-15-12-5-4-8-19-14(12)22-23-15/h4-9H,1-3H3,(H,21,24,25)(H2,19,20,22,23)
InChIKeyZZBIHLNLTZFTOI-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.83
Rot. Bonds3

About 2,2-dimethyl-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]propanamide

2,2-dimethyl-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]propanamide (PubChem CID 140837893) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2,2-dimethyl-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]propanamide
PubChem CID140837893
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name2,2-dimethyl-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1noc2cc(Nc3[nH]nc4ncccc34)ccc12
InChIInChI=1S/C18H18N6O2/c1-18(2,3)17(25)21-16-11-7-6-10(9-13(11)26-24-16)20-15-12-5-4-8-19-14(12)22-23-15/h4-9H,1-3H3,(H,21,24,25)(H2,19,20,22,23)
InChIKeyZZBIHLNLTZFTOI-UHFFFAOYSA-N
XLogP3.83
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]propanamide (CID 140837893) is 2,2-dimethyl-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]propanamide is CC(C)(C)C(=O)Nc1noc2cc(Nc3[nH]nc4ncccc34)ccc12.
What is the InChIKey of 2,2-dimethyl-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]propanamide?
The InChIKey is ZZBIHLNLTZFTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-18(2,3)17(25)21-16-11-7-6-10(9-13(11)26-24-16)20-15-12-5-4-8-19-14(12)22-23-15/h4-9H,1-3H3,(H,21,24,25)(H2,19,20,22,23).
What are the key properties of 2,2-dimethyl-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]propanamide?
2,2-dimethyl-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]propanamide has a molecular weight of 350.38 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]propanamide is sourced from PubChem (CID 140837893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).