2-(3-aminoanilino)-4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile

C25H25N9 — CID 178082294

IUPAC2-(3-aminoanilino)-4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc(-c3cnn(C4CCNCC4)c3)cn2)cc1Nc1cccc(N)c1
InChIInChI=1S/C25H25N9/c26-12-17-4-5-22(11-24(17)32-21-3-1-2-20(27)10-21)33-25-29-13-18(14-30-25)19-15-31-34(16-19)23-6-8-28-9-7-23/h1-5,10-11,13-16,23,28,32H,6-9,27H2,(H,29,30,33)
InChIKeyHLRWSRQCTLKUBD-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.21
Rot. Bonds6

About 2-(3-aminoanilino)-4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile

2-(3-aminoanilino)-4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 178082294) has the molecular formula C25H25N9 and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-(3-aminoanilino)-4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-(3-aminoanilino)-4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID178082294
Molecular FormulaC25H25N9
Molecular Weight451.54 g/mol
Exact Mass451.22
IUPAC Name2-(3-aminoanilino)-4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc(-c3cnn(C4CCNCC4)c3)cn2)cc1Nc1cccc(N)c1
InChIInChI=1S/C25H25N9/c26-12-17-4-5-22(11-24(17)32-21-3-1-2-20(27)10-21)33-25-29-13-18(14-30-25)19-15-31-34(16-19)23-6-8-28-9-7-23/h1-5,10-11,13-16,23,28,32H,6-9,27H2,(H,29,30,33)
InChIKeyHLRWSRQCTLKUBD-UHFFFAOYSA-N
XLogP4.21
TPSA129.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoanilino)-4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 2-(3-aminoanilino)-4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile (CID 178082294) is 2-(3-aminoanilino)-4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-(3-aminoanilino)-4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 2-(3-aminoanilino)-4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2ncc(-c3cnn(C4CCNCC4)c3)cn2)cc1Nc1cccc(N)c1.
What is the InChIKey of 2-(3-aminoanilino)-4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is HLRWSRQCTLKUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9/c26-12-17-4-5-22(11-24(17)32-21-3-1-2-20(27)10-21)33-25-29-13-18(14-30-25)19-15-31-34(16-19)23-6-8-28-9-7-23/h1-5,10-11,13-16,23,28,32H,6-9,27H2,(H,29,30,33).
What are the key properties of 2-(3-aminoanilino)-4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile?
2-(3-aminoanilino)-4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 451.54 g/mol, XLogP of 4.21, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoanilino)-4-[[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 178082294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).