azane;4-methoxy-3-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]aniline

C21H24N6O — CID 67325952

IUPACazane;4-methoxy-3-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]aniline
SMILESCOc1ccc(N)cc1-c1nccc(-c2cn(C(C)C)c3cnccc23)n1.N
InChIInChI=1S/C21H21N5O.H3N/c1-13(2)26-12-17(15-6-8-23-11-19(15)26)18-7-9-24-21(25-18)16-10-14(22)4-5-20(16)27-3;/h4-13H,22H2,1-3H3;1H3
InChIKeyDZYSOSOWHFFINJ-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.49
Rot. Bonds4

About azane;4-methoxy-3-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]aniline

azane;4-methoxy-3-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]aniline (PubChem CID 67325952) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is azane;4-methoxy-3-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]aniline.

Molecular Properties

Compound Nameazane;4-methoxy-3-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]aniline
PubChem CID67325952
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Nameazane;4-methoxy-3-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]aniline
SMILESCOc1ccc(N)cc1-c1nccc(-c2cn(C(C)C)c3cnccc23)n1.N
InChIInChI=1S/C21H21N5O.H3N/c1-13(2)26-12-17(15-6-8-23-11-19(15)26)18-7-9-24-21(25-18)16-10-14(22)4-5-20(16)27-3;/h4-13H,22H2,1-3H3;1H3
InChIKeyDZYSOSOWHFFINJ-UHFFFAOYSA-N
XLogP4.49
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;4-methoxy-3-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]aniline?
The IUPAC name of azane;4-methoxy-3-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]aniline (CID 67325952) is azane;4-methoxy-3-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]aniline.
What is the SMILES notation for azane;4-methoxy-3-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]aniline?
The canonical SMILES for azane;4-methoxy-3-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]aniline is COc1ccc(N)cc1-c1nccc(-c2cn(C(C)C)c3cnccc23)n1.N.
What is the InChIKey of azane;4-methoxy-3-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]aniline?
The InChIKey is DZYSOSOWHFFINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O.H3N/c1-13(2)26-12-17(15-6-8-23-11-19(15)26)18-7-9-24-21(25-18)16-10-14(22)4-5-20(16)27-3;/h4-13H,22H2,1-3H3;1H3.
What are the key properties of azane;4-methoxy-3-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]aniline?
azane;4-methoxy-3-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]aniline has a molecular weight of 376.46 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-methoxy-3-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]aniline is sourced from PubChem (CID 67325952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).