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

C28H33N5O3 — CID 56945611

IUPAC(2R)-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol
SMILESCOc1cc(C2CCN(C[C@@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C28H33N5O3/c1-19(34)18-32-14-12-20(13-15-32)21-8-10-24(27(16-21)36-3)30-28-29-17-22-9-11-25(33(22)31-28)23-6-4-5-7-26(23)35-2/h4-11,16-17,19-20,34H,12-15,18H2,1-3H3,(H,30,31)/t19-/m1/s1
InChIKeyYNWRFXIHAOGUAM-LJQANCHMSA-N
MW487.60 g/mol
LogP4.72
Rot. Bonds8

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

(2R)-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol (PubChem CID 56945611) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2R)-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol
PubChem CID56945611
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name(2R)-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol
SMILESCOc1cc(C2CCN(C[C@@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C28H33N5O3/c1-19(34)18-32-14-12-20(13-15-32)21-8-10-24(27(16-21)36-3)30-28-29-17-22-9-11-25(33(22)31-28)23-6-4-5-7-26(23)35-2/h4-11,16-17,19-20,34H,12-15,18H2,1-3H3,(H,30,31)/t19-/m1/s1
InChIKeyYNWRFXIHAOGUAM-LJQANCHMSA-N
XLogP4.72
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol (CID 56945611) is (2R)-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol is COc1cc(C2CCN(C[C@@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1.
What is the InChIKey of (2R)-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol?
The InChIKey is YNWRFXIHAOGUAM-LJQANCHMSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-19(34)18-32-14-12-20(13-15-32)21-8-10-24(27(16-21)36-3)30-28-29-17-22-9-11-25(33(22)31-28)23-6-4-5-7-26(23)35-2/h4-11,16-17,19-20,34H,12-15,18H2,1-3H3,(H,30,31)/t19-/m1/s1.
What are the key properties of (2R)-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol?
(2R)-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol has a molecular weight of 487.60 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 56945611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).