1-[5-[[6-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]amino]-2-methoxyphenyl]ethanol

C25H35N7O3 — CID 130197298

About 1-[5-[[6-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]amino]-2-methoxyphenyl]ethanol

1-[5-[[6-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]amino]-2-methoxyphenyl]ethanol (PubChem CID 130197298) has the molecular formula C25H35N7O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-[5-[[6-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]amino]-2-methoxyphenyl]ethanol.

Molecular Properties

• Compound Name: 1-[5-[[6-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]amino]-2-methoxyphenyl]ethanol
• PubChem CID: 130197298
• Molecular Formula: C25H35N7O3
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.28
• IUPAC Name: 1-[5-[[6-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]amino]-2-methoxyphenyl]ethanol
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Nc1cc(Nc2ccc(OC)c(C(C)O)c2)ncn1
• InChI: InChI=1S/C25H35N7O3/c1-16(33)18-11-17(7-8-22(18)34-5)29-24-14-25(28-15-27-24)30-20-12-19(26)21(13-23(20)35-6)32(4)10-9-31(2)3/h7-8,11-16,33H,9-10,26H2,1-6H3,(H2,27,28,29,30)
• InChIKey: VDQMWSGEQDHPJZ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 121.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[6-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]amino]-2-methoxyphenyl]ethanol?

The IUPAC name of 1-[5-[[6-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]amino]-2-methoxyphenyl]ethanol (CID 130197298) is 1-[5-[[6-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]amino]-2-methoxyphenyl]ethanol.

What is the SMILES notation for 1-[5-[[6-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]amino]-2-methoxyphenyl]ethanol?

The canonical SMILES for 1-[5-[[6-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]amino]-2-methoxyphenyl]ethanol is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1cc(Nc2ccc(OC)c(C(C)O)c2)ncn1.

What is the InChIKey of 1-[5-[[6-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]amino]-2-methoxyphenyl]ethanol?

The InChIKey is VDQMWSGEQDHPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O3/c1-16(33)18-11-17(7-8-22(18)34-5)29-24-14-25(28-15-27-24)30-20-12-19(26)21(13-23(20)35-6)32(4)10-9-31(2)3/h7-8,11-16,33H,9-10,26H2,1-6H3,(H2,27,28,29,30).

What are the key properties of 1-[5-[[6-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]amino]-2-methoxyphenyl]ethanol?

1-[5-[[6-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]amino]-2-methoxyphenyl]ethanol has a molecular weight of 481.60 g/mol, XLogP of 3.61, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[6-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]amino]-2-methoxyphenyl]ethanol is sourced from PubChem (CID 130197298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).