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

C22H22N6O — CID 45279469

IUPAC4-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(C(N)=O)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C22H22N6O/c1-13(2)28-12-17(16-6-8-24-11-20(16)28)18-7-9-25-22(26-18)27-19-10-15(21(23)29)5-4-14(19)3/h4-13H,1-3H3,(H2,23,29)(H,25,26,27)
InChIKeyTZZISDZOBASIEO-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.23
Rot. Bonds5

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

4-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 45279469) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID45279469
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name4-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(C(N)=O)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C22H22N6O/c1-13(2)28-12-17(16-6-8-24-11-20(16)28)18-7-9-25-22(26-18)27-19-10-15(21(23)29)5-4-14(19)3/h4-13H,1-3H3,(H2,23,29)(H,25,26,27)
InChIKeyTZZISDZOBASIEO-UHFFFAOYSA-N
XLogP4.23
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (CID 45279469) is 4-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-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is Cc1ccc(C(N)=O)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1.
What is the InChIKey of 4-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is TZZISDZOBASIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-13(2)28-12-17(16-6-8-24-11-20(16)28)18-7-9-25-22(26-18)27-19-10-15(21(23)29)5-4-14(19)3/h4-13H,1-3H3,(H2,23,29)(H,25,26,27).
What are the key properties of 4-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
4-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 386.46 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 45279469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).