(E)-N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-methyl-3-phenylprop-2-enamide

C28H33N5O — CID 142228271

About (E)-N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-methyl-3-phenylprop-2-enamide

(E)-N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-methyl-3-phenylprop-2-enamide (PubChem CID 142228271) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is (E)-N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-methyl-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-methyl-3-phenylprop-2-enamide
• PubChem CID: 142228271
• Molecular Formula: C28H33N5O
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.27
• IUPAC Name: (E)-N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-methyl-3-phenylprop-2-enamide
• SMILES: C/C(=C\c1ccccc1)C(=O)NC1CCC2(CC1)CC2Nc1nc(N(C)C)c2ccccc2n1
• InChI: InChI=1S/C28H33N5O/c1-19(17-20-9-5-4-6-10-20)26(34)29-21-13-15-28(16-14-21)18-24(28)31-27-30-23-12-8-7-11-22(23)25(32-27)33(2)3/h4-12,17,21,24H,13-16,18H2,1-3H3,(H,29,34)(H,30,31,32)/b19-17+
• InChIKey: IECMKHNAYINPJO-HTXNQAPBSA-N
• XLogP: 5.03
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-methyl-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-methyl-3-phenylprop-2-enamide (CID 142228271) is (E)-N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-methyl-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-methyl-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-methyl-3-phenylprop-2-enamide is C/C(=C\c1ccccc1)C(=O)NC1CCC2(CC1)CC2Nc1nc(N(C)C)c2ccccc2n1.

What is the InChIKey of (E)-N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-methyl-3-phenylprop-2-enamide?

The InChIKey is IECMKHNAYINPJO-HTXNQAPBSA-N. The full InChI is InChI=1S/C28H33N5O/c1-19(17-20-9-5-4-6-10-20)26(34)29-21-13-15-28(16-14-21)18-24(28)31-27-30-23-12-8-7-11-22(23)25(32-27)33(2)3/h4-12,17,21,24H,13-16,18H2,1-3H3,(H,29,34)(H,30,31,32)/b19-17+.

What are the key properties of (E)-N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-methyl-3-phenylprop-2-enamide?

(E)-N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-methyl-3-phenylprop-2-enamide has a molecular weight of 455.61 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-6-yl]-2-methyl-3-phenylprop-2-enamide is sourced from PubChem (CID 142228271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).