6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide

C22H21N5O3 — CID 134591741

IUPAC6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)c2cccc(C#Cc3cc(C(N)=O)cnc3N)c2)no1
InChIInChI=1S/C22H21N5O3/c1-22(2,3)17-11-18(27-30-17)26-21(29)15-6-4-5-13(9-15)7-8-14-10-16(20(24)28)12-25-19(14)23/h4-6,9-12H,1-3H3,(H2,23,25)(H2,24,28)(H,26,27,29)
InChIKeyDGUOSLAQDGCMNL-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.70
Rot. Bonds3

About 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide

6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 134591741) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide
PubChem CID134591741
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)c2cccc(C#Cc3cc(C(N)=O)cnc3N)c2)no1
InChIInChI=1S/C22H21N5O3/c1-22(2,3)17-11-18(27-30-17)26-21(29)15-6-4-5-13(9-15)7-8-14-10-16(20(24)28)12-25-19(14)23/h4-6,9-12H,1-3H3,(H2,23,25)(H2,24,28)(H,26,27,29)
InChIKeyDGUOSLAQDGCMNL-UHFFFAOYSA-N
XLogP2.70
TPSA137.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide?
The IUPAC name of 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide (CID 134591741) is 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide?
The canonical SMILES for 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide is CC(C)(C)c1cc(NC(=O)c2cccc(C#Cc3cc(C(N)=O)cnc3N)c2)no1.
What is the InChIKey of 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide?
The InChIKey is DGUOSLAQDGCMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-22(2,3)17-11-18(27-30-17)26-21(29)15-6-4-5-13(9-15)7-8-14-10-16(20(24)28)12-25-19(14)23/h4-6,9-12H,1-3H3,(H2,23,25)(H2,24,28)(H,26,27,29).
What are the key properties of 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide?
6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 134591741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).