2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-N-methylacetamide

C28H32N6O3 — CID 56945727

IUPAC2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5ccccc5OC)n4n3)c(OC)c2)CC1
InChIInChI=1S/C28H32N6O3/c1-29-27(35)18-33-14-12-19(13-15-33)20-8-10-23(26(16-20)37-3)31-28-30-17-21-9-11-24(34(21)32-28)22-6-4-5-7-25(22)36-2/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,29,35)(H,31,32)
InChIKeyFAUWHVUDSIQEKF-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.08
Rot. Bonds8

About 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-N-methylacetamide

2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-N-methylacetamide (PubChem CID 56945727) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-N-methylacetamide
PubChem CID56945727
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5ccccc5OC)n4n3)c(OC)c2)CC1
InChIInChI=1S/C28H32N6O3/c1-29-27(35)18-33-14-12-19(13-15-33)20-8-10-23(26(16-20)37-3)31-28-30-17-21-9-11-24(34(21)32-28)22-6-4-5-7-25(22)36-2/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,29,35)(H,31,32)
InChIKeyFAUWHVUDSIQEKF-UHFFFAOYSA-N
XLogP4.08
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-N-methylacetamide (CID 56945727) is 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-N-methylacetamide is CNC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5ccccc5OC)n4n3)c(OC)c2)CC1.
What is the InChIKey of 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-N-methylacetamide?
The InChIKey is FAUWHVUDSIQEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-29-27(35)18-33-14-12-19(13-15-33)20-8-10-23(26(16-20)37-3)31-28-30-17-21-9-11-24(34(21)32-28)22-6-4-5-7-25(22)36-2/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,29,35)(H,31,32).
What are the key properties of 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-N-methylacetamide?
2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-N-methylacetamide has a molecular weight of 500.60 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 56945727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).