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

C29H32N6O3 — CID 46852202

IUPACazetidin-2-yl-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone
SMILESCOc1cc(C2CCN(C(=O)C3CCN3)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C29H32N6O3/c1-37-26-6-4-3-5-22(26)25-10-8-21-18-31-29(33-35(21)25)32-23-9-7-20(17-27(23)38-2)19-12-15-34(16-13-19)28(36)24-11-14-30-24/h3-10,17-19,24,30H,11-16H2,1-2H3,(H,32,33)
InChIKeyMNUHUBSGVGOPGM-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.22
Rot. Bonds7

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

azetidin-2-yl-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone (PubChem CID 46852202) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is azetidin-2-yl-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Nameazetidin-2-yl-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone
PubChem CID46852202
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Nameazetidin-2-yl-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone
SMILESCOc1cc(C2CCN(C(=O)C3CCN3)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C29H32N6O3/c1-37-26-6-4-3-5-22(26)25-10-8-21-18-31-29(33-35(21)25)32-23-9-7-20(17-27(23)38-2)19-12-15-34(16-13-19)28(36)24-11-14-30-24/h3-10,17-19,24,30H,11-16H2,1-2H3,(H,32,33)
InChIKeyMNUHUBSGVGOPGM-UHFFFAOYSA-N
XLogP4.22
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of azetidin-2-yl-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone?
The IUPAC name of azetidin-2-yl-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone (CID 46852202) is azetidin-2-yl-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for azetidin-2-yl-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone?
The canonical SMILES for azetidin-2-yl-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone is COc1cc(C2CCN(C(=O)C3CCN3)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1.
What is the InChIKey of azetidin-2-yl-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone?
The InChIKey is MNUHUBSGVGOPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-37-26-6-4-3-5-22(26)25-10-8-21-18-31-29(33-35(21)25)32-23-9-7-20(17-27(23)38-2)19-12-15-34(16-13-19)28(36)24-11-14-30-24/h3-10,17-19,24,30H,11-16H2,1-2H3,(H,32,33).
What are the key properties of azetidin-2-yl-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone?
azetidin-2-yl-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone has a molecular weight of 512.61 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-2-yl-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 46852202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).