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

C23H24N6O2 — CID 45136871

IUPAC4-methoxy-N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(OC)c(Nc2nccc(-c3cn(C(C)C)c4cnccc34)n2)c1
InChIInChI=1S/C23H24N6O2/c1-14(2)29-13-17(16-7-9-25-12-20(16)29)18-8-10-26-23(27-18)28-19-11-15(22(30)24-3)5-6-21(19)31-4/h5-14H,1-4H3,(H,24,30)(H,26,27,28)
InChIKeyPZGHOKNQKVZIGI-UHFFFAOYSA-N
MW416.49 g/mol
LogP4.19
Rot. Bonds6

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

4-methoxy-N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 45136871) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-methoxy-N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-methoxy-N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID45136871
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name4-methoxy-N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(OC)c(Nc2nccc(-c3cn(C(C)C)c4cnccc34)n2)c1
InChIInChI=1S/C23H24N6O2/c1-14(2)29-13-17(16-7-9-25-12-20(16)29)18-8-10-26-23(27-18)28-19-11-15(22(30)24-3)5-6-21(19)31-4/h5-14H,1-4H3,(H,24,30)(H,26,27,28)
InChIKeyPZGHOKNQKVZIGI-UHFFFAOYSA-N
XLogP4.19
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-methoxy-N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (CID 45136871) is 4-methoxy-N-methyl-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-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-methoxy-N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is CNC(=O)c1ccc(OC)c(Nc2nccc(-c3cn(C(C)C)c4cnccc34)n2)c1.
What is the InChIKey of 4-methoxy-N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is PZGHOKNQKVZIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-14(2)29-13-17(16-7-9-25-12-20(16)29)18-8-10-26-23(27-18)28-19-11-15(22(30)24-3)5-6-21(19)31-4/h5-14H,1-4H3,(H,24,30)(H,26,27,28).
What are the key properties of 4-methoxy-N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
4-methoxy-N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 416.49 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 45136871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).