5-cyclopropyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide

C22H20N6O3 — CID 90683954

IUPAC5-cyclopropyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)c3cc(C4CC4)on3)c2)c2cncnc21
InChIInChI=1S/C22H20N6O3/c1-12(2)28-10-17(16-9-24-11-25-21(16)28)20(29)14-5-15(8-23-7-14)26-22(30)18-6-19(31-27-18)13-3-4-13/h5-13H,3-4H2,1-2H3,(H,26,30)
InChIKeyVVBNWOCTEHAKPZ-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.76
Rot. Bonds6

About 5-cyclopropyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide

5-cyclopropyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide (PubChem CID 90683954) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 5-cyclopropyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide
PubChem CID90683954
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name5-cyclopropyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)c3cc(C4CC4)on3)c2)c2cncnc21
InChIInChI=1S/C22H20N6O3/c1-12(2)28-10-17(16-9-24-11-25-21(16)28)20(29)14-5-15(8-23-7-14)26-22(30)18-6-19(31-27-18)13-3-4-13/h5-13H,3-4H2,1-2H3,(H,26,30)
InChIKeyVVBNWOCTEHAKPZ-UHFFFAOYSA-N
XLogP3.76
TPSA115.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide (CID 90683954) is 5-cyclopropyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide is CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cc(C4CC4)on3)c2)c2cncnc21.
What is the InChIKey of 5-cyclopropyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide?
The InChIKey is VVBNWOCTEHAKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-12(2)28-10-17(16-9-24-11-25-21(16)28)20(29)14-5-15(8-23-7-14)26-22(30)18-6-19(31-27-18)13-3-4-13/h5-13H,3-4H2,1-2H3,(H,26,30).
What are the key properties of 5-cyclopropyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide?
5-cyclopropyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 90683954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).