N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide

C24H28N8O3 — CID 130311838

IUPACN-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cnn(C)c4)n3n2)c(OC)cc1OCCN(C)C
InChIInChI=1S/C24H28N8O3/c1-6-23(33)27-19-11-18(21(34-5)12-22(19)35-10-9-30(2)3)28-24-25-14-17-7-8-20(32(17)29-24)16-13-26-31(4)15-16/h6-8,11-15H,1,9-10H2,2-5H3,(H,27,33)(H,28,29)
InChIKeyOXYMNMOOOGHQAV-UHFFFAOYSA-N
MW476.54 g/mol
LogP2.95
Rot. Bonds10

About N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 130311838) has the molecular formula C24H28N8O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID130311838
Molecular FormulaC24H28N8O3
Molecular Weight476.54 g/mol
Exact Mass476.23
IUPAC NameN-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cnn(C)c4)n3n2)c(OC)cc1OCCN(C)C
InChIInChI=1S/C24H28N8O3/c1-6-23(33)27-19-11-18(21(34-5)12-22(19)35-10-9-30(2)3)28-24-25-14-17-7-8-20(32(17)29-24)16-13-26-31(4)15-16/h6-8,11-15H,1,9-10H2,2-5H3,(H,27,33)(H,28,29)
InChIKeyOXYMNMOOOGHQAV-UHFFFAOYSA-N
XLogP2.95
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide (CID 130311838) is N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cnn(C)c4)n3n2)c(OC)cc1OCCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is OXYMNMOOOGHQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O3/c1-6-23(33)27-19-11-18(21(34-5)12-22(19)35-10-9-30(2)3)28-24-25-14-17-7-8-20(32(17)29-24)16-13-26-31(4)15-16/h6-8,11-15H,1,9-10H2,2-5H3,(H,27,33)(H,28,29).
What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 476.54 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 130311838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).