1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

C20H21N7O2 — CID 121416455

IUPAC1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)NCCc4c(C)noc4C)ncc32)ccn1
InChIInChI=1S/C20H21N7O2/c1-12-8-16(4-6-21-12)27-18-11-23-19(9-15(18)10-24-27)25-20(28)22-7-5-17-13(2)26-29-14(17)3/h4,6,8-11H,5,7H2,1-3H3,(H2,22,23,25,28)
InChIKeyIBALAWOTEQUPGE-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.09
Rot. Bonds5

About 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121416455) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121416455
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)NCCc4c(C)noc4C)ncc32)ccn1
InChIInChI=1S/C20H21N7O2/c1-12-8-16(4-6-21-12)27-18-11-23-19(9-15(18)10-24-27)25-20(28)22-7-5-17-13(2)26-29-14(17)3/h4,6,8-11H,5,7H2,1-3H3,(H2,22,23,25,28)
InChIKeyIBALAWOTEQUPGE-UHFFFAOYSA-N
XLogP3.09
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121416455) is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is Cc1cc(-n2ncc3cc(NC(=O)NCCc4c(C)noc4C)ncc32)ccn1.
What is the InChIKey of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is IBALAWOTEQUPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-12-8-16(4-6-21-12)27-18-11-23-19(9-15(18)10-24-27)25-20(28)22-7-5-17-13(2)26-29-14(17)3/h4,6,8-11H,5,7H2,1-3H3,(H2,22,23,25,28).
What are the key properties of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 391.44 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121416455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).