N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide

C30H32N8O2 — CID 130311841

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cnc5ccccc5c4)n3n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H32N8O2/c1-6-29(39)33-24-16-25(28(40-5)17-27(24)37(4)14-13-36(2)3)34-30-32-19-22-11-12-26(38(22)35-30)21-15-20-9-7-8-10-23(20)31-18-21/h6-12,15-19H,1,13-14H2,2-5H3,(H,33,39)(H,34,35)
InChIKeySWWCJVAACVQXKA-UHFFFAOYSA-N
MW536.64 g/mol
LogP4.82
Rot. Bonds10

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide (PubChem CID 130311841) has the molecular formula C30H32N8O2 and a molecular weight of 536.64 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide
PubChem CID130311841
Molecular FormulaC30H32N8O2
Molecular Weight536.64 g/mol
Exact Mass536.26
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cnc5ccccc5c4)n3n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H32N8O2/c1-6-29(39)33-24-16-25(28(40-5)17-27(24)37(4)14-13-36(2)3)34-30-32-19-22-11-12-26(38(22)35-30)21-15-20-9-7-8-10-23(20)31-18-21/h6-12,15-19H,1,13-14H2,2-5H3,(H,33,39)(H,34,35)
InChIKeySWWCJVAACVQXKA-UHFFFAOYSA-N
XLogP4.82
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide (CID 130311841) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cnc5ccccc5c4)n3n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide?
The InChIKey is SWWCJVAACVQXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O2/c1-6-29(39)33-24-16-25(28(40-5)17-27(24)37(4)14-13-36(2)3)34-30-32-19-22-11-12-26(38(22)35-30)21-15-20-9-7-8-10-23(20)31-18-21/h6-12,15-19H,1,13-14H2,2-5H3,(H,33,39)(H,34,35).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide has a molecular weight of 536.64 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 130311841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).