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

C22H22N6O3 — CID 90683942

IUPAC2-ethyl-4-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide
SMILESCCc1nc(C)c(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)o1
InChIInChI=1S/C22H22N6O3/c1-5-18-26-13(4)20(31-18)22(30)27-15-6-14(7-23-8-15)19(29)17-10-28(12(2)3)21-16(17)9-24-11-25-21/h6-12H,5H2,1-4H3,(H,27,30)
InChIKeyCIXBSBTXEHEJMI-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.75
Rot. Bonds6

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

2-ethyl-4-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide (PubChem CID 90683942) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-ethyl-4-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-ethyl-4-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide
PubChem CID90683942
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name2-ethyl-4-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide
SMILESCCc1nc(C)c(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)o1
InChIInChI=1S/C22H22N6O3/c1-5-18-26-13(4)20(31-18)22(30)27-15-6-14(7-23-8-15)19(29)17-10-28(12(2)3)21-16(17)9-24-11-25-21/h6-12H,5H2,1-4H3,(H,27,30)
InChIKeyCIXBSBTXEHEJMI-UHFFFAOYSA-N
XLogP3.75
TPSA115.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-ethyl-4-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide (CID 90683942) is 2-ethyl-4-methyl-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-ethyl-4-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-ethyl-4-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide is CCc1nc(C)c(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)o1.
What is the InChIKey of 2-ethyl-4-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide?
The InChIKey is CIXBSBTXEHEJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-5-18-26-13(4)20(31-18)22(30)27-15-6-14(7-23-8-15)19(29)17-10-28(12(2)3)21-16(17)9-24-11-25-21/h6-12H,5H2,1-4H3,(H,27,30).
What are the key properties of 2-ethyl-4-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide?
2-ethyl-4-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 90683942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).