N-[5-[[7-(cyclohexen-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C27H35N7O2 — CID 130311765

IUPACN-[5-[[7-(cyclohexen-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3ccc(C4=CCCCC4)n3n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C27H35N7O2/c1-6-26(35)29-21-16-22(25(36-5)17-24(21)33(4)15-14-32(2)3)30-27-28-18-20-12-13-23(34(20)31-27)19-10-8-7-9-11-19/h6,10,12-13,16-18H,1,7-9,11,14-15H2,2-5H3,(H,29,35)(H,30,31)
InChIKeyPOZRCONTKQCSTI-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.56
Rot. Bonds10

About N-[5-[[7-(cyclohexen-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[7-(cyclohexen-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 130311765) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-[5-[[7-(cyclohexen-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[7-(cyclohexen-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
PubChem CID130311765
Molecular FormulaC27H35N7O2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC NameN-[5-[[7-(cyclohexen-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3ccc(C4=CCCCC4)n3n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C27H35N7O2/c1-6-26(35)29-21-16-22(25(36-5)17-24(21)33(4)15-14-32(2)3)30-27-28-18-20-12-13-23(34(20)31-27)19-10-8-7-9-11-19/h6,10,12-13,16-18H,1,7-9,11,14-15H2,2-5H3,(H,29,35)(H,30,31)
InChIKeyPOZRCONTKQCSTI-UHFFFAOYSA-N
XLogP4.56
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[5-[[7-(cyclohexen-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[7-(cyclohexen-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[7-(cyclohexen-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 130311765) is N-[5-[[7-(cyclohexen-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[7-(cyclohexen-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[7-(cyclohexen-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3ccc(C4=CCCCC4)n3n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[7-(cyclohexen-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is POZRCONTKQCSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2/c1-6-26(35)29-21-16-22(25(36-5)17-24(21)33(4)15-14-32(2)3)30-27-28-18-20-12-13-23(34(20)31-27)19-10-8-7-9-11-19/h6,10,12-13,16-18H,1,7-9,11,14-15H2,2-5H3,(H,29,35)(H,30,31).
What are the key properties of N-[5-[[7-(cyclohexen-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[7-(cyclohexen-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 489.62 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[7-(cyclohexen-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 130311765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).