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

C25H31N9O2 — CID 130311832

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-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)cc1N(C)CCN(C)C
InChIInChI=1S/C25H31N9O2/c1-7-24(35)28-19-12-20(23(36-6)13-22(19)32(4)11-10-31(2)3)29-25-26-15-18-8-9-21(34(18)30-25)17-14-27-33(5)16-17/h7-9,12-16H,1,10-11H2,2-6H3,(H,28,35)(H,29,30)
InChIKeyFLWVRQWDQZPSPP-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.00
Rot. Bonds10

About N-[2-[2-(dimethylamino)ethyl-methylamino]-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)ethyl-methylamino]-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 130311832) has the molecular formula C25H31N9O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-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)ethyl-methylamino]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID130311832
Molecular FormulaC25H31N9O2
Molecular Weight489.58 g/mol
Exact Mass489.26
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-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)cc1N(C)CCN(C)C
InChIInChI=1S/C25H31N9O2/c1-7-24(35)28-19-12-20(23(36-6)13-22(19)32(4)11-10-31(2)3)29-25-26-15-18-8-9-21(34(18)30-25)17-14-27-33(5)16-17/h7-9,12-16H,1,10-11H2,2-6H3,(H,28,35)(H,29,30)
InChIKeyFLWVRQWDQZPSPP-UHFFFAOYSA-N
XLogP3.00
TPSA104.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[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-(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)ethyl-methylamino]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide (CID 130311832) is N-[2-[2-(dimethylamino)ethyl-methylamino]-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)ethyl-methylamino]-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)ethyl-methylamino]-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)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-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 FLWVRQWDQZPSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O2/c1-7-24(35)28-19-12-20(23(36-6)13-22(19)32(4)11-10-31(2)3)29-25-26-15-18-8-9-21(34(18)30-25)17-14-27-33(5)16-17/h7-9,12-16H,1,10-11H2,2-6H3,(H,28,35)(H,29,30).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-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)ethyl-methylamino]-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 489.58 g/mol, XLogP of 3.00, 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)ethyl-methylamino]-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 130311832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).