N-cyano-4-[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide

C32H38N10O — CID 59690044

About N-cyano-4-[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide

N-cyano-4-[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide (PubChem CID 59690044) has the molecular formula C32H38N10O and a molecular weight of 578.73 g/mol. Its IUPAC name is N-cyano-4-[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N-cyano-4-[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
• PubChem CID: 59690044
• Molecular Formula: C32H38N10O
• Molecular Weight: 578.73 g/mol
• Exact Mass: 578.32
• IUPAC Name: N-cyano-4-[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
• SMILES: CC(C)C1CN(c2nc(NCCN3CCOCC3)c3ccccc3n2)CCN1/C(=N/c1cccc2ncccc12)NC#N
• InChI: InChI=1S/C32H38N10O/c1-23(2)29-21-41(15-16-42(29)31(36-22-33)37-27-11-5-10-26-24(27)8-6-12-34-26)32-38-28-9-4-3-7-25(28)30(39-32)35-13-14-40-17-19-43-20-18-40/h3-12,23,29H,13-21H2,1-2H3,(H,36,37)(H,35,38,39)
• InChIKey: HMJQBXAEPLLJAL-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 117.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.73
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyano-4-[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?

The IUPAC name of N-cyano-4-[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide (CID 59690044) is N-cyano-4-[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide.

What is the SMILES notation for N-cyano-4-[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?

The canonical SMILES for N-cyano-4-[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide is CC(C)C1CN(c2nc(NCCN3CCOCC3)c3ccccc3n2)CCN1/C(=N/c1cccc2ncccc12)NC#N.

What is the InChIKey of N-cyano-4-[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?

The InChIKey is HMJQBXAEPLLJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N10O/c1-23(2)29-21-41(15-16-42(29)31(36-22-33)37-27-11-5-10-26-24(27)8-6-12-34-26)32-38-28-9-4-3-7-25(28)30(39-32)35-13-14-40-17-19-43-20-18-40/h3-12,23,29H,13-21H2,1-2H3,(H,36,37)(H,35,38,39).

What are the key properties of N-cyano-4-[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?

N-cyano-4-[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide has a molecular weight of 578.73 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyano-4-[4-(2-morpholin-4-ylethylamino)quinazolin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 59690044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).