4-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine

C20H20N6 — CID 89082685

IUPAC4-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine
SMILESCC(C)n1cc(-c2ccnc(Nc3ccc(N)cc3)n2)c2ccncc21
InChIInChI=1S/C20H20N6/c1-13(2)26-12-17(16-7-9-22-11-19(16)26)18-8-10-23-20(25-18)24-15-5-3-14(21)4-6-15/h3-13H,21H2,1-2H3,(H,23,24,25)
InChIKeyXUBDBKKKEVQDBT-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.40
Rot. Bonds4

About 4-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine

4-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine (PubChem CID 89082685) has the molecular formula C20H20N6 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine
PubChem CID89082685
Molecular FormulaC20H20N6
Molecular Weight344.42 g/mol
Exact Mass344.17
IUPAC Name4-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine
SMILESCC(C)n1cc(-c2ccnc(Nc3ccc(N)cc3)n2)c2ccncc21
InChIInChI=1S/C20H20N6/c1-13(2)26-12-17(16-7-9-22-11-19(16)26)18-8-10-23-20(25-18)24-15-5-3-14(21)4-6-15/h3-13H,21H2,1-2H3,(H,23,24,25)
InChIKeyXUBDBKKKEVQDBT-UHFFFAOYSA-N
XLogP4.40
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine (CID 89082685) is 4-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine is CC(C)n1cc(-c2ccnc(Nc3ccc(N)cc3)n2)c2ccncc21.
What is the InChIKey of 4-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine?
The InChIKey is XUBDBKKKEVQDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6/c1-13(2)26-12-17(16-7-9-22-11-19(16)26)18-8-10-23-20(25-18)24-15-5-3-14(21)4-6-15/h3-13H,21H2,1-2H3,(H,23,24,25).
What are the key properties of 4-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine?
4-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine has a molecular weight of 344.42 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 89082685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).