2,4-dimethyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide

C21H20N6O3 — CID 90683914

IUPAC2,4-dimethyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)o1
InChIInChI=1S/C21H20N6O3/c1-11(2)27-9-17(16-8-23-10-24-20(16)27)18(28)14-5-15(7-22-6-14)26-21(29)19-12(3)25-13(4)30-19/h5-11H,1-4H3,(H,26,29)
InChIKeyLWCCIOKWTFNDBR-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.50
Rot. Bonds5

About 2,4-dimethyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide

2,4-dimethyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide (PubChem CID 90683914) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2,4-dimethyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide
PubChem CID90683914
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name2,4-dimethyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)o1
InChIInChI=1S/C21H20N6O3/c1-11(2)27-9-17(16-8-23-10-24-20(16)27)18(28)14-5-15(7-22-6-14)26-21(29)19-12(3)25-13(4)30-19/h5-11H,1-4H3,(H,26,29)
InChIKeyLWCCIOKWTFNDBR-UHFFFAOYSA-N
XLogP3.50
TPSA115.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of 2,4-dimethyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide (CID 90683914) is 2,4-dimethyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2,4-dimethyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2,4-dimethyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide is Cc1nc(C)c(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)o1.
What is the InChIKey of 2,4-dimethyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide?
The InChIKey is LWCCIOKWTFNDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-11(2)27-9-17(16-8-23-10-24-20(16)27)18(28)14-5-15(7-22-6-14)26-21(29)19-12(3)25-13(4)30-19/h5-11H,1-4H3,(H,26,29).
What are the key properties of 2,4-dimethyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide?
2,4-dimethyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 90683914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).