(E)-4-(dimethylamino)-1-[2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]but-2-en-1-one

C29H32N6O2 — CID 145368642

About (E)-4-(dimethylamino)-1-[2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]but-2-en-1-one (PubChem CID 145368642) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-1-[2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]but-2-en-1-one
• PubChem CID: 145368642
• Molecular Formula: C29H32N6O2
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.26
• IUPAC Name: (E)-4-(dimethylamino)-1-[2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]but-2-en-1-one
• SMILES: [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncnc1NC1CC12CCN(C(=O)/C=C/CN(C)C)C2
• InChI: InChI=1S/C29H32N6O2/c1-34(2)15-6-9-26(36)35-16-14-29(19-35)17-25(29)33-28-24(18-31-20-32-28)27(30)21-10-12-23(13-11-21)37-22-7-4-3-5-8-22/h3-13,18,20,25,30H,14-17,19H2,1-2H3,(H,31,32,33)/b9-6+,30-27+
• InChIKey: HNKYREHARDPAKV-NRSFGPNISA-N
• XLogP: 4.21
• TPSA: 94.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]but-2-en-1-one?

The IUPAC name of (E)-4-(dimethylamino)-1-[2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]but-2-en-1-one (CID 145368642) is (E)-4-(dimethylamino)-1-[2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-(dimethylamino)-1-[2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-(dimethylamino)-1-[2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]but-2-en-1-one is [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1cncnc1NC1CC12CCN(C(=O)/C=C/CN(C)C)C2.

What is the InChIKey of (E)-4-(dimethylamino)-1-[2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]but-2-en-1-one?

The InChIKey is HNKYREHARDPAKV-NRSFGPNISA-N. The full InChI is InChI=1S/C29H32N6O2/c1-34(2)15-6-9-26(36)35-16-14-29(19-35)17-25(29)33-28-24(18-31-20-32-28)27(30)21-10-12-23(13-11-21)37-22-7-4-3-5-8-22/h3-13,18,20,25,30H,14-17,19H2,1-2H3,(H,31,32,33)/b9-6+,30-27+.

What are the key properties of (E)-4-(dimethylamino)-1-[2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]but-2-en-1-one?

(E)-4-(dimethylamino)-1-[2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]but-2-en-1-one has a molecular weight of 496.62 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-[2-[[5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-5-azaspiro[2.4]heptan-5-yl]but-2-en-1-one is sourced from PubChem (CID 145368642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).