5-[4-methanimidoyl-3-[[6-[3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]spiro[2.3]hexane-5-carbonitrile

C27H33N7O — CID 138550731

About 5-[4-methanimidoyl-3-[[6-[3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]spiro[2.3]hexane-5-carbonitrile

5-[4-methanimidoyl-3-[[6-[3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]spiro[2.3]hexane-5-carbonitrile (PubChem CID 138550731) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is 5-[4-methanimidoyl-3-[[6-[3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]spiro[2.3]hexane-5-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-methanimidoyl-3-[[6-[3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]spiro[2.3]hexane-5-carbonitrile
• PubChem CID: 138550731
• Molecular Formula: C27H33N7O
• Molecular Weight: 471.61 g/mol
• Exact Mass: 471.27
• IUPAC Name: 5-[4-methanimidoyl-3-[[6-[3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]spiro[2.3]hexane-5-carbonitrile
• SMILES: [H]/N=C\c1ccc(C2(C#N)CC3(CC3)C2)cc1Nc1cc(N2CCN(C3CCOC3)C(C)C2)ncn1
• InChI: InChI=1S/C27H33N7O/c1-19-13-33(7-8-34(19)22-4-9-35-14-22)25-11-24(30-18-31-25)32-23-10-21(3-2-20(23)12-28)27(17-29)15-26(16-27)5-6-26/h2-3,10-12,18-19,22,28H,4-9,13-16H2,1H3,(H,30,31,32)/b28-12-
• InChIKey: VWYXOHDSSBFFHC-NVJOKUIPSA-N
• XLogP: 3.85
• TPSA: 101.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.61
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-methanimidoyl-3-[[6-[3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]spiro[2.3]hexane-5-carbonitrile?

The IUPAC name of 5-[4-methanimidoyl-3-[[6-[3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]spiro[2.3]hexane-5-carbonitrile (CID 138550731) is 5-[4-methanimidoyl-3-[[6-[3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]spiro[2.3]hexane-5-carbonitrile.

What is the SMILES notation for 5-[4-methanimidoyl-3-[[6-[3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]spiro[2.3]hexane-5-carbonitrile?

The canonical SMILES for 5-[4-methanimidoyl-3-[[6-[3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]spiro[2.3]hexane-5-carbonitrile is [H]/N=C\c1ccc(C2(C#N)CC3(CC3)C2)cc1Nc1cc(N2CCN(C3CCOC3)C(C)C2)ncn1.

What is the InChIKey of 5-[4-methanimidoyl-3-[[6-[3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]spiro[2.3]hexane-5-carbonitrile?

The InChIKey is VWYXOHDSSBFFHC-NVJOKUIPSA-N. The full InChI is InChI=1S/C27H33N7O/c1-19-13-33(7-8-34(19)22-4-9-35-14-22)25-11-24(30-18-31-25)32-23-10-21(3-2-20(23)12-28)27(17-29)15-26(16-27)5-6-26/h2-3,10-12,18-19,22,28H,4-9,13-16H2,1H3,(H,30,31,32)/b28-12-.

What are the key properties of 5-[4-methanimidoyl-3-[[6-[3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]spiro[2.3]hexane-5-carbonitrile?

5-[4-methanimidoyl-3-[[6-[3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]spiro[2.3]hexane-5-carbonitrile has a molecular weight of 471.61 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-methanimidoyl-3-[[6-[3-methyl-4-(oxolan-3-yl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]spiro[2.3]hexane-5-carbonitrile is sourced from PubChem (CID 138550731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).