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

C26H30N8O2 — CID 130311764

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cccnc4)n3n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C26H30N8O2/c1-6-25(35)29-20-14-21(24(36-5)15-23(20)33(4)13-12-32(2)3)30-26-28-17-19-9-10-22(34(19)31-26)18-8-7-11-27-16-18/h6-11,14-17H,1,12-13H2,2-5H3,(H,29,35)(H,30,31)
InChIKeyBQPJNBCABAQSBW-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.67
Rot. Bonds10

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-pyridin-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-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide (PubChem CID 130311764) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-pyridin-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-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide
PubChem CID130311764
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cccnc4)n3n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C26H30N8O2/c1-6-25(35)29-20-14-21(24(36-5)15-23(20)33(4)13-12-32(2)3)30-26-28-17-19-9-10-22(34(19)31-26)18-8-7-11-27-16-18/h6-11,14-17H,1,12-13H2,2-5H3,(H,29,35)(H,30,31)
InChIKeyBQPJNBCABAQSBW-UHFFFAOYSA-N
XLogP3.67
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.67
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-pyridin-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-pyridin-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-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide (CID 130311764) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-pyridin-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-pyridin-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-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cccnc4)n3n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide?
The InChIKey is BQPJNBCABAQSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-6-25(35)29-20-14-21(24(36-5)15-23(20)33(4)13-12-32(2)3)30-26-28-17-19-9-10-22(34(19)31-26)18-8-7-11-27-16-18/h6-11,14-17H,1,12-13H2,2-5H3,(H,29,35)(H,30,31).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(7-pyridin-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-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide has a molecular weight of 486.58 g/mol, XLogP of 3.67, 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-pyridin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 130311764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).