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

C25H30N8O3 — CID 138508596

IUPACN-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3c(C)cc(-c4cnn(C)c4)n3n2)c(OC)cc1OCCN(C)C
InChIInChI=1S/C25H30N8O3/c1-7-24(34)28-19-11-18(22(35-6)12-23(19)36-9-8-31(3)4)29-25-26-14-21-16(2)10-20(33(21)30-25)17-13-27-32(5)15-17/h7,10-15H,1,8-9H2,2-6H3,(H,28,34)(H,29,30)
InChIKeyRNRXEGONEWBJPY-UHFFFAOYSA-N
MW490.57 g/mol
LogP3.26
Rot. Bonds10

About N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[5-methyl-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-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 138508596) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[5-methyl-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-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID138508596
Molecular FormulaC25H30N8O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC NameN-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3c(C)cc(-c4cnn(C)c4)n3n2)c(OC)cc1OCCN(C)C
InChIInChI=1S/C25H30N8O3/c1-7-24(34)28-19-11-18(22(35-6)12-23(19)36-9-8-31(3)4)29-25-26-14-21-16(2)10-20(33(21)30-25)17-13-27-32(5)15-17/h7,10-15H,1,8-9H2,2-6H3,(H,28,34)(H,29,30)
InChIKeyRNRXEGONEWBJPY-UHFFFAOYSA-N
XLogP3.26
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.26
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-[[5-methyl-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-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide (CID 138508596) is N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[5-methyl-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-[[5-methyl-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-[[5-methyl-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(Nc2ncc3c(C)cc(-c4cnn(C)c4)n3n2)c(OC)cc1OCCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is RNRXEGONEWBJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-7-24(34)28-19-11-18(22(35-6)12-23(19)36-9-8-31(3)4)29-25-26-14-21-16(2)10-20(33(21)30-25)17-13-27-32(5)15-17/h7,10-15H,1,8-9H2,2-6H3,(H,28,34)(H,29,30).
What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[5-methyl-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-[[5-methyl-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 490.57 g/mol, XLogP of 3.26, 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-[[5-methyl-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 138508596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).