4-amino-6-[1-[4-[3-cyano-5-(3-hydroxypropoxy)phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C24H23N9O2 — CID 90345027

About 4-amino-6-[1-[4-[3-cyano-5-(3-hydroxypropoxy)phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile

4-amino-6-[1-[4-[3-cyano-5-(3-hydroxypropoxy)phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90345027) has the molecular formula C24H23N9O2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 4-amino-6-[1-[4-[3-cyano-5-(3-hydroxypropoxy)phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-6-[1-[4-[3-cyano-5-(3-hydroxypropoxy)phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile
• PubChem CID: 90345027
• Molecular Formula: C24H23N9O2
• Molecular Weight: 469.51 g/mol
• Exact Mass: 469.20
• IUPAC Name: 4-amino-6-[1-[4-[3-cyano-5-(3-hydroxypropoxy)phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile
• SMILES: Cc1ccn2nc(C(C)Nc3ncnc(N)c3C#N)nc(-c3cc(C#N)cc(OCCCO)c3)c12
• InChI: InChI=1S/C24H23N9O2/c1-14-4-5-33-21(14)20(17-8-16(11-25)9-18(10-17)35-7-3-6-34)31-23(32-33)15(2)30-24-19(12-26)22(27)28-13-29-24/h4-5,8-10,13,15,34H,3,6-7H2,1-2H3,(H3,27,28,29,30)
• InChIKey: LXIUKNDEALCPHD-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 171.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.51
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[4-[3-cyano-5-(3-hydroxypropoxy)phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-amino-6-[1-[4-[3-cyano-5-(3-hydroxypropoxy)phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 90345027) is 4-amino-6-[1-[4-[3-cyano-5-(3-hydroxypropoxy)phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-amino-6-[1-[4-[3-cyano-5-(3-hydroxypropoxy)phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-amino-6-[1-[4-[3-cyano-5-(3-hydroxypropoxy)phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile is Cc1ccn2nc(C(C)Nc3ncnc(N)c3C#N)nc(-c3cc(C#N)cc(OCCCO)c3)c12.

What is the InChIKey of 4-amino-6-[1-[4-[3-cyano-5-(3-hydroxypropoxy)phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

The InChIKey is LXIUKNDEALCPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N9O2/c1-14-4-5-33-21(14)20(17-8-16(11-25)9-18(10-17)35-7-3-6-34)31-23(32-33)15(2)30-24-19(12-26)22(27)28-13-29-24/h4-5,8-10,13,15,34H,3,6-7H2,1-2H3,(H3,27,28,29,30).

What are the key properties of 4-amino-6-[1-[4-[3-cyano-5-(3-hydroxypropoxy)phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

4-amino-6-[1-[4-[3-cyano-5-(3-hydroxypropoxy)phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 469.51 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[1-[4-[3-cyano-5-(3-hydroxypropoxy)phenyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90345027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).