N'-[4-[[4-[3-cyano-5-(3-hydroxypiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]pyridine-4-carboximidamide

C30H29N9O — CID 89015275

About N'-[4-[[4-[3-cyano-5-(3-hydroxypiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]pyridine-4-carboximidamide

N'-[4-[[4-[3-cyano-5-(3-hydroxypiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]pyridine-4-carboximidamide (PubChem CID 89015275) has the molecular formula C30H29N9O and a molecular weight of 531.62 g/mol. Its IUPAC name is N'-[4-[[4-[3-cyano-5-(3-hydroxypiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]pyridine-4-carboximidamide.

Molecular Properties

• Compound Name: N'-[4-[[4-[3-cyano-5-(3-hydroxypiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]pyridine-4-carboximidamide
• PubChem CID: 89015275
• Molecular Formula: C30H29N9O
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.25
• IUPAC Name: N'-[4-[[4-[3-cyano-5-(3-hydroxypiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]pyridine-4-carboximidamide
• SMILES: C=CN(/N=C(\N)c1ccncc1)c1ccc(Nc2nccc(-c3cc(C#N)cc(N4CCCC(O)C4)c3)n2)cc1
• InChI: InChI=1S/C30H29N9O/c1-2-39(37-29(32)22-9-12-33-13-10-22)25-7-5-24(6-8-25)35-30-34-14-11-28(36-30)23-16-21(19-31)17-26(18-23)38-15-3-4-27(40)20-38/h2,5-14,16-18,27,40H,1,3-4,15,20H2,(H2,32,37)(H,34,35,36)
• InChIKey: CQRSPJWSKRIMNJ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 139.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[4-[3-cyano-5-(3-hydroxypiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]pyridine-4-carboximidamide?

The IUPAC name of N'-[4-[[4-[3-cyano-5-(3-hydroxypiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]pyridine-4-carboximidamide (CID 89015275) is N'-[4-[[4-[3-cyano-5-(3-hydroxypiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]pyridine-4-carboximidamide.

What is the SMILES notation for N'-[4-[[4-[3-cyano-5-(3-hydroxypiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]pyridine-4-carboximidamide?

The canonical SMILES for N'-[4-[[4-[3-cyano-5-(3-hydroxypiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]pyridine-4-carboximidamide is C=CN(/N=C(\N)c1ccncc1)c1ccc(Nc2nccc(-c3cc(C#N)cc(N4CCCC(O)C4)c3)n2)cc1.

What is the InChIKey of N'-[4-[[4-[3-cyano-5-(3-hydroxypiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]pyridine-4-carboximidamide?

The InChIKey is CQRSPJWSKRIMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O/c1-2-39(37-29(32)22-9-12-33-13-10-22)25-7-5-24(6-8-25)35-30-34-14-11-28(36-30)23-16-21(19-31)17-26(18-23)38-15-3-4-27(40)20-38/h2,5-14,16-18,27,40H,1,3-4,15,20H2,(H2,32,37)(H,34,35,36).

What are the key properties of N'-[4-[[4-[3-cyano-5-(3-hydroxypiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]pyridine-4-carboximidamide?

N'-[4-[[4-[3-cyano-5-(3-hydroxypiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]pyridine-4-carboximidamide has a molecular weight of 531.62 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[[4-[3-cyano-5-(3-hydroxypiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]-N-ethenylanilino]pyridine-4-carboximidamide is sourced from PubChem (CID 89015275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).