2-[4-[4-[[7-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide

C28H33N7O — CID 57397965

IUPAC2-[4-[4-[[7-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESCN(C)Cc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)cc1
InChIInChI=1S/C28H33N7O/c1-33(2)18-20-3-5-23(6-4-20)26-12-11-25-17-30-28(32-35(25)26)31-24-9-7-21(8-10-24)22-13-15-34(16-14-22)19-27(29)36/h3-12,17,22H,13-16,18-19H2,1-2H3,(H2,29,36)(H,31,32)
InChIKeyUVQDFNNRWWYMIJ-UHFFFAOYSA-N
MW483.62 g/mol
LogP3.87
Rot. Bonds8

About 2-[4-[4-[[7-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide

2-[4-[4-[[7-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (PubChem CID 57397965) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is 2-[4-[4-[[7-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[[7-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
PubChem CID57397965
Molecular FormulaC28H33N7O
Molecular Weight483.62 g/mol
Exact Mass483.27
IUPAC Name2-[4-[4-[[7-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESCN(C)Cc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)cc1
InChIInChI=1S/C28H33N7O/c1-33(2)18-20-3-5-23(6-4-20)26-12-11-25-17-30-28(32-35(25)26)31-24-9-7-21(8-10-24)22-13-15-34(16-14-22)19-27(29)36/h3-12,17,22H,13-16,18-19H2,1-2H3,(H2,29,36)(H,31,32)
InChIKeyUVQDFNNRWWYMIJ-UHFFFAOYSA-N
XLogP3.87
TPSA91.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[7-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[4-[[7-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (CID 57397965) is 2-[4-[4-[[7-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[4-[[7-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-[[7-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is CN(C)Cc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)cc1.
What is the InChIKey of 2-[4-[4-[[7-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The InChIKey is UVQDFNNRWWYMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O/c1-33(2)18-20-3-5-23(6-4-20)26-12-11-25-17-30-28(32-35(25)26)31-24-9-7-21(8-10-24)22-13-15-34(16-14-22)19-27(29)36/h3-12,17,22H,13-16,18-19H2,1-2H3,(H2,29,36)(H,31,32).
What are the key properties of 2-[4-[4-[[7-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
2-[4-[4-[[7-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide has a molecular weight of 483.62 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[7-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 57397965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).