N-[2-methanimidoyl-4-methyl-5-[1-(oxolan-3-yl)piperidin-4-yl]phenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine

C27H36N6O3 — CID 135273877

About N-[2-methanimidoyl-4-methyl-5-[1-(oxolan-3-yl)piperidin-4-yl]phenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine

N-[2-methanimidoyl-4-methyl-5-[1-(oxolan-3-yl)piperidin-4-yl]phenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine (PubChem CID 135273877) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-[2-methanimidoyl-4-methyl-5-[1-(oxolan-3-yl)piperidin-4-yl]phenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[2-methanimidoyl-4-methyl-5-[1-(oxolan-3-yl)piperidin-4-yl]phenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine
• PubChem CID: 135273877
• Molecular Formula: C27H36N6O3
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.28
• IUPAC Name: N-[2-methanimidoyl-4-methyl-5-[1-(oxolan-3-yl)piperidin-4-yl]phenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine
• SMILES: [H]/N=C/c1cc(C)c(C2CCN(C3CCOC3)CC2)cc1Nc1cc(N2CC3CC2CO3)nc(OC)n1
• InChI: InChI=1S/C27H36N6O3/c1-17-9-19(13-28)24(11-23(17)18-3-6-32(7-4-18)20-5-8-35-15-20)29-25-12-26(31-27(30-25)34-2)33-14-22-10-21(33)16-36-22/h9,11-13,18,20-22,28H,3-8,10,14-16H2,1-2H3,(H,29,30,31)/b28-13+
• InChIKey: IKDPZDQARWHUEC-XODNFHPESA-N
• XLogP: 3.48
• TPSA: 95.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-methanimidoyl-4-methyl-5-[1-(oxolan-3-yl)piperidin-4-yl]phenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine?

The IUPAC name of N-[2-methanimidoyl-4-methyl-5-[1-(oxolan-3-yl)piperidin-4-yl]phenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine (CID 135273877) is N-[2-methanimidoyl-4-methyl-5-[1-(oxolan-3-yl)piperidin-4-yl]phenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine.

What is the SMILES notation for N-[2-methanimidoyl-4-methyl-5-[1-(oxolan-3-yl)piperidin-4-yl]phenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine?

The canonical SMILES for N-[2-methanimidoyl-4-methyl-5-[1-(oxolan-3-yl)piperidin-4-yl]phenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine is [H]/N=C/c1cc(C)c(C2CCN(C3CCOC3)CC2)cc1Nc1cc(N2CC3CC2CO3)nc(OC)n1.

What is the InChIKey of N-[2-methanimidoyl-4-methyl-5-[1-(oxolan-3-yl)piperidin-4-yl]phenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine?

The InChIKey is IKDPZDQARWHUEC-XODNFHPESA-N. The full InChI is InChI=1S/C27H36N6O3/c1-17-9-19(13-28)24(11-23(17)18-3-6-32(7-4-18)20-5-8-35-15-20)29-25-12-26(31-27(30-25)34-2)33-14-22-10-21(33)16-36-22/h9,11-13,18,20-22,28H,3-8,10,14-16H2,1-2H3,(H,29,30,31)/b28-13+.

What are the key properties of N-[2-methanimidoyl-4-methyl-5-[1-(oxolan-3-yl)piperidin-4-yl]phenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine?

N-[2-methanimidoyl-4-methyl-5-[1-(oxolan-3-yl)piperidin-4-yl]phenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine has a molecular weight of 492.62 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methanimidoyl-4-methyl-5-[1-(oxolan-3-yl)piperidin-4-yl]phenyl]-2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 135273877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).