2-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]-N,N-dimethylacetamide

C27H30FN7O2 — CID 66711958

IUPAC2-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]-N,N-dimethylacetamide
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5OCC(=O)N(C)C)n4n3)cc2F)CC1
InChIInChI=1S/C27H30FN7O2/c1-32(2)26(36)18-37-25-7-5-4-6-21(25)23-11-9-20-17-29-27(31-35(20)23)30-19-8-10-24(22(28)16-19)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15,18H2,1-3H3,(H,30,31)
InChIKeyHZUFJBVTNXXYFM-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.50
Rot. Bonds7

About 2-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]-N,N-dimethylacetamide

2-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]-N,N-dimethylacetamide (PubChem CID 66711958) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]-N,N-dimethylacetamide
PubChem CID66711958
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name2-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]-N,N-dimethylacetamide
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5OCC(=O)N(C)C)n4n3)cc2F)CC1
InChIInChI=1S/C27H30FN7O2/c1-32(2)26(36)18-37-25-7-5-4-6-21(25)23-11-9-20-17-29-27(31-35(20)23)30-19-8-10-24(22(28)16-19)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15,18H2,1-3H3,(H,30,31)
InChIKeyHZUFJBVTNXXYFM-UHFFFAOYSA-N
XLogP3.50
TPSA78.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]-N,N-dimethylacetamide (CID 66711958) is 2-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]-N,N-dimethylacetamide is CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5OCC(=O)N(C)C)n4n3)cc2F)CC1.
What is the InChIKey of 2-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is HZUFJBVTNXXYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-32(2)26(36)18-37-25-7-5-4-6-21(25)23-11-9-20-17-29-27(31-35(20)23)30-19-8-10-24(22(28)16-19)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15,18H2,1-3H3,(H,30,31).
What are the key properties of 2-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]-N,N-dimethylacetamide?
2-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 503.58 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 66711958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).