6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]quinoline-3-carboxamide

C26H22N6O3 — CID 90683907

IUPAC6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]quinoline-3-carboxamide
SMILESCOc1ccc2ncc(C(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)cc2c1
InChIInChI=1S/C26H22N6O3/c1-15(2)32-13-22(21-12-28-14-30-25(21)32)24(33)17-7-19(11-27-9-17)31-26(34)18-6-16-8-20(35-3)4-5-23(16)29-10-18/h4-15H,1-3H3,(H,31,34)
InChIKeyVFXLJLLKUJUBSL-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.45
Rot. Bonds6

About 6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]quinoline-3-carboxamide

6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]quinoline-3-carboxamide (PubChem CID 90683907) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]quinoline-3-carboxamide
PubChem CID90683907
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC Name6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]quinoline-3-carboxamide
SMILESCOc1ccc2ncc(C(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)cc2c1
InChIInChI=1S/C26H22N6O3/c1-15(2)32-13-22(21-12-28-14-30-25(21)32)24(33)17-7-19(11-27-9-17)31-26(34)18-6-16-8-20(35-3)4-5-23(16)29-10-18/h4-15H,1-3H3,(H,31,34)
InChIKeyVFXLJLLKUJUBSL-UHFFFAOYSA-N
XLogP4.45
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]quinoline-3-carboxamide?
The IUPAC name of 6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]quinoline-3-carboxamide (CID 90683907) is 6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]quinoline-3-carboxamide.
What is the SMILES notation for 6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]quinoline-3-carboxamide?
The canonical SMILES for 6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]quinoline-3-carboxamide is COc1ccc2ncc(C(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)cc2c1.
What is the InChIKey of 6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]quinoline-3-carboxamide?
The InChIKey is VFXLJLLKUJUBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3/c1-15(2)32-13-22(21-12-28-14-30-25(21)32)24(33)17-7-19(11-27-9-17)31-26(34)18-6-16-8-20(35-3)4-5-23(16)29-10-18/h4-15H,1-3H3,(H,31,34).
What are the key properties of 6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]quinoline-3-carboxamide?
6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]quinoline-3-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]quinoline-3-carboxamide is sourced from PubChem (CID 90683907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).