4-methoxy-N-(2-methoxyethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide

C25H28N6O3 — CID 58367982

IUPAC4-methoxy-N-(2-methoxyethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOCCNC(=O)c1ccc(OC)c(Nc2nccc(-c3cn(C(C)C)c4cnccc34)n2)c1
InChIInChI=1S/C25H28N6O3/c1-16(2)31-15-19(18-7-9-26-14-22(18)31)20-8-10-28-25(29-20)30-21-13-17(5-6-23(21)34-4)24(32)27-11-12-33-3/h5-10,13-16H,11-12H2,1-4H3,(H,27,32)(H,28,29,30)
InChIKeyOEEOLOZUJJEDOX-UHFFFAOYSA-N
MW460.54 g/mol
LogP4.20
Rot. Bonds9

About 4-methoxy-N-(2-methoxyethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide

4-methoxy-N-(2-methoxyethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58367982) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-methoxy-N-(2-methoxyethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-methoxy-N-(2-methoxyethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID58367982
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name4-methoxy-N-(2-methoxyethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOCCNC(=O)c1ccc(OC)c(Nc2nccc(-c3cn(C(C)C)c4cnccc34)n2)c1
InChIInChI=1S/C25H28N6O3/c1-16(2)31-15-19(18-7-9-26-14-22(18)31)20-8-10-28-25(29-20)30-21-13-17(5-6-23(21)34-4)24(32)27-11-12-33-3/h5-10,13-16H,11-12H2,1-4H3,(H,27,32)(H,28,29,30)
InChIKeyOEEOLOZUJJEDOX-UHFFFAOYSA-N
XLogP4.20
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(2-methoxyethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-methoxy-N-(2-methoxyethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (CID 58367982) is 4-methoxy-N-(2-methoxyethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-methoxy-N-(2-methoxyethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-methoxy-N-(2-methoxyethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is COCCNC(=O)c1ccc(OC)c(Nc2nccc(-c3cn(C(C)C)c4cnccc34)n2)c1.
What is the InChIKey of 4-methoxy-N-(2-methoxyethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is OEEOLOZUJJEDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-16(2)31-15-19(18-7-9-26-14-22(18)31)20-8-10-28-25(29-20)30-21-13-17(5-6-23(21)34-4)24(32)27-11-12-33-3/h5-10,13-16H,11-12H2,1-4H3,(H,27,32)(H,28,29,30).
What are the key properties of 4-methoxy-N-(2-methoxyethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
4-methoxy-N-(2-methoxyethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 460.54 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(2-methoxyethyl)-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58367982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).