1-[4-[4-methanimidoyl-5-(1-methoxypropan-2-ylamino)-6-[[(1R)-1-quinolin-3-ylethyl]amino]pyrimidin-2-yl]piperazin-1-yl]ethanone

C26H34N8O2 — CID 142317244

About 1-[4-[4-methanimidoyl-5-(1-methoxypropan-2-ylamino)-6-[[(1R)-1-quinolin-3-ylethyl]amino]pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[4-methanimidoyl-5-(1-methoxypropan-2-ylamino)-6-[[(1R)-1-quinolin-3-ylethyl]amino]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 142317244) has the molecular formula C26H34N8O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 1-[4-[4-methanimidoyl-5-(1-methoxypropan-2-ylamino)-6-[[(1R)-1-quinolin-3-ylethyl]amino]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-methanimidoyl-5-(1-methoxypropan-2-ylamino)-6-[[(1R)-1-quinolin-3-ylethyl]amino]pyrimidin-2-yl]piperazin-1-yl]ethanone
• PubChem CID: 142317244
• Molecular Formula: C26H34N8O2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.28
• IUPAC Name: 1-[4-[4-methanimidoyl-5-(1-methoxypropan-2-ylamino)-6-[[(1R)-1-quinolin-3-ylethyl]amino]pyrimidin-2-yl]piperazin-1-yl]ethanone
• SMILES: [H]/N=C/c1nc(N2CCN(C(C)=O)CC2)nc(N[C@H](C)c2cnc3ccccc3c2)c1NC(C)COC
• InChI: InChI=1S/C26H34N8O2/c1-17(16-36-4)29-24-23(14-27)31-26(34-11-9-33(10-12-34)19(3)35)32-25(24)30-18(2)21-13-20-7-5-6-8-22(20)28-15-21/h5-8,13-15,17-18,27,29H,9-12,16H2,1-4H3,(H,30,31,32)/b27-14+/t17?,18-/m1/s1
• InChIKey: XUATVFYNKKHRGM-LCFVSPDISA-N
• XLogP: 3.31
• TPSA: 119.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
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 1-[4-[4-methanimidoyl-5-(1-methoxypropan-2-ylamino)-6-[[(1R)-1-quinolin-3-ylethyl]amino]pyrimidin-2-yl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-methanimidoyl-5-(1-methoxypropan-2-ylamino)-6-[[(1R)-1-quinolin-3-ylethyl]amino]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 142317244) is 1-[4-[4-methanimidoyl-5-(1-methoxypropan-2-ylamino)-6-[[(1R)-1-quinolin-3-ylethyl]amino]pyrimidin-2-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-methanimidoyl-5-(1-methoxypropan-2-ylamino)-6-[[(1R)-1-quinolin-3-ylethyl]amino]pyrimidin-2-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-methanimidoyl-5-(1-methoxypropan-2-ylamino)-6-[[(1R)-1-quinolin-3-ylethyl]amino]pyrimidin-2-yl]piperazin-1-yl]ethanone is [H]/N=C/c1nc(N2CCN(C(C)=O)CC2)nc(N[C@H](C)c2cnc3ccccc3c2)c1NC(C)COC.

What is the InChIKey of 1-[4-[4-methanimidoyl-5-(1-methoxypropan-2-ylamino)-6-[[(1R)-1-quinolin-3-ylethyl]amino]pyrimidin-2-yl]piperazin-1-yl]ethanone?

The InChIKey is XUATVFYNKKHRGM-LCFVSPDISA-N. The full InChI is InChI=1S/C26H34N8O2/c1-17(16-36-4)29-24-23(14-27)31-26(34-11-9-33(10-12-34)19(3)35)32-25(24)30-18(2)21-13-20-7-5-6-8-22(20)28-15-21/h5-8,13-15,17-18,27,29H,9-12,16H2,1-4H3,(H,30,31,32)/b27-14+/t17?,18-/m1/s1.

What are the key properties of 1-[4-[4-methanimidoyl-5-(1-methoxypropan-2-ylamino)-6-[[(1R)-1-quinolin-3-ylethyl]amino]pyrimidin-2-yl]piperazin-1-yl]ethanone?

1-[4-[4-methanimidoyl-5-(1-methoxypropan-2-ylamino)-6-[[(1R)-1-quinolin-3-ylethyl]amino]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 490.61 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-methanimidoyl-5-(1-methoxypropan-2-ylamino)-6-[[(1R)-1-quinolin-3-ylethyl]amino]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 142317244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).