4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-1-methylpiperidin-3-ol

C26H29N5O3 — CID 66711391

IUPAC4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-1-methylpiperidin-3-ol
SMILESCOc1cc(C2CCN(C)CC2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C26H29N5O3/c1-30-13-12-19(23(32)16-30)17-8-10-21(25(14-17)34-3)28-26-27-15-18-9-11-22(31(18)29-26)20-6-4-5-7-24(20)33-2/h4-11,14-15,19,23,32H,12-13,16H2,1-3H3,(H,28,29)
InChIKeyUCTWYFYOCSCLBN-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.94
Rot. Bonds6

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

4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-1-methylpiperidin-3-ol (PubChem CID 66711391) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-1-methylpiperidin-3-ol.

Molecular Properties

Compound Name4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-1-methylpiperidin-3-ol
PubChem CID66711391
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-1-methylpiperidin-3-ol
SMILESCOc1cc(C2CCN(C)CC2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C26H29N5O3/c1-30-13-12-19(23(32)16-30)17-8-10-21(25(14-17)34-3)28-26-27-15-18-9-11-22(31(18)29-26)20-6-4-5-7-24(20)33-2/h4-11,14-15,19,23,32H,12-13,16H2,1-3H3,(H,28,29)
InChIKeyUCTWYFYOCSCLBN-UHFFFAOYSA-N
XLogP3.94
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-1-methylpiperidin-3-ol?
The IUPAC name of 4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-1-methylpiperidin-3-ol (CID 66711391) is 4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-1-methylpiperidin-3-ol.
What is the SMILES notation for 4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-1-methylpiperidin-3-ol?
The canonical SMILES for 4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-1-methylpiperidin-3-ol is COc1cc(C2CCN(C)CC2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1.
What is the InChIKey of 4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-1-methylpiperidin-3-ol?
The InChIKey is UCTWYFYOCSCLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-30-13-12-19(23(32)16-30)17-8-10-21(25(14-17)34-3)28-26-27-15-18-9-11-22(31(18)29-26)20-6-4-5-7-24(20)33-2/h4-11,14-15,19,23,32H,12-13,16H2,1-3H3,(H,28,29).
What are the key properties of 4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-1-methylpiperidin-3-ol?
4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-1-methylpiperidin-3-ol has a molecular weight of 459.55 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-1-methylpiperidin-3-ol is sourced from PubChem (CID 66711391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).