1-[5-methoxy-2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one

C26H32N6O4 — CID 159903404

About 1-[5-methoxy-2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one

1-[5-methoxy-2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one (PubChem CID 159903404) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 1-[5-methoxy-2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[5-methoxy-2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
• PubChem CID: 159903404
• Molecular Formula: C26H32N6O4
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.25
• IUPAC Name: 1-[5-methoxy-2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2cc(OC)nc(N(C)CCOC)c2)ncc1C
• InChI: InChI=1S/C26H32N6O4/c1-7-20(33)12-18-13-21(35-5)8-9-22(18)29-25-17(2)16-27-26(31-25)28-19-14-23(30-24(15-19)36-6)32(3)10-11-34-4/h7-9,13-16H,1,10-12H2,2-6H3,(H2,27,28,29,30,31)
• InChIKey: XCVNADIVLGTIMT-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 110.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

The IUPAC name of 1-[5-methoxy-2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one (CID 159903404) is 1-[5-methoxy-2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one.

What is the SMILES notation for 1-[5-methoxy-2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

The canonical SMILES for 1-[5-methoxy-2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2cc(OC)nc(N(C)CCOC)c2)ncc1C.

What is the InChIKey of 1-[5-methoxy-2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

The InChIKey is XCVNADIVLGTIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-7-20(33)12-18-13-21(35-5)8-9-22(18)29-25-17(2)16-27-26(31-25)28-19-14-23(30-24(15-19)36-6)32(3)10-11-34-4/h7-9,13-16H,1,10-12H2,2-6H3,(H2,27,28,29,30,31).

What are the key properties of 1-[5-methoxy-2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one?

1-[5-methoxy-2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one has a molecular weight of 492.58 g/mol, XLogP of 4.06, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-methoxy-2-[[2-[[2-methoxy-6-[2-methoxyethyl(methyl)amino]-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one is sourced from PubChem (CID 159903404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).