4-[1-[[6-[5-methanimidoyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide

C23H27N7O2 — CID 144832100

About 4-[1-[[6-[5-methanimidoyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide

4-[1-[[6-[5-methanimidoyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide (PubChem CID 144832100) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 4-[1-[[6-[5-methanimidoyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[1-[[6-[5-methanimidoyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide
• PubChem CID: 144832100
• Molecular Formula: C23H27N7O2
• Molecular Weight: 433.52 g/mol
• Exact Mass: 433.22
• IUPAC Name: 4-[1-[[6-[5-methanimidoyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide
• SMILES: [H]/N=C/c1cc(-c2cc(NCC(C)c3ccc(C(=O)NC)cc3OC)ncn2)cnc1NC
• InChI: InChI=1S/C23H27N7O2/c1-14(18-6-5-15(23(31)26-3)8-20(18)32-4)11-27-21-9-19(29-13-30-21)17-7-16(10-24)22(25-2)28-12-17/h5-10,12-14,24H,11H2,1-4H3,(H,25,28)(H,26,31)(H,27,29,30)/b24-10+
• InChIKey: RXAYRRIKWWYZDJ-YSURURNPSA-N
• XLogP: 3.16
• TPSA: 124.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.52
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
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 4-[1-[[6-[5-methanimidoyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide?

The IUPAC name of 4-[1-[[6-[5-methanimidoyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide (CID 144832100) is 4-[1-[[6-[5-methanimidoyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-[1-[[6-[5-methanimidoyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide?

The canonical SMILES for 4-[1-[[6-[5-methanimidoyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide is [H]/N=C/c1cc(-c2cc(NCC(C)c3ccc(C(=O)NC)cc3OC)ncn2)cnc1NC.

What is the InChIKey of 4-[1-[[6-[5-methanimidoyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide?

The InChIKey is RXAYRRIKWWYZDJ-YSURURNPSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-14(18-6-5-15(23(31)26-3)8-20(18)32-4)11-27-21-9-19(29-13-30-21)17-7-16(10-24)22(25-2)28-12-17/h5-10,12-14,24H,11H2,1-4H3,(H,25,28)(H,26,31)(H,27,29,30)/b24-10+.

What are the key properties of 4-[1-[[6-[5-methanimidoyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide?

4-[1-[[6-[5-methanimidoyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide has a molecular weight of 433.52 g/mol, XLogP of 3.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[6-[5-methanimidoyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 144832100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).