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

C28H33N5O4 — CID 56945614

IUPAC(2S)-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propane-1,2-diol
SMILESCOc1cc(C2CCN(C[C@H](O)CO)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C28H33N5O4/c1-36-26-6-4-3-5-23(26)25-10-8-21-16-29-28(31-33(21)25)30-24-9-7-20(15-27(24)37-2)19-11-13-32(14-12-19)17-22(35)18-34/h3-10,15-16,19,22,34-35H,11-14,17-18H2,1-2H3,(H,30,31)/t22-/m0/s1
InChIKeyKXWHALCUEMIJMC-QFIPXVFZSA-N
MW503.60 g/mol
LogP3.69
Rot. Bonds9

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

(2S)-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propane-1,2-diol (PubChem CID 56945614) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is (2S)-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propane-1,2-diol
PubChem CID56945614
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name(2S)-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propane-1,2-diol
SMILESCOc1cc(C2CCN(C[C@H](O)CO)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIInChI=1S/C28H33N5O4/c1-36-26-6-4-3-5-23(26)25-10-8-21-16-29-28(31-33(21)25)30-24-9-7-20(15-27(24)37-2)19-11-13-32(14-12-19)17-22(35)18-34/h3-10,15-16,19,22,34-35H,11-14,17-18H2,1-2H3,(H,30,31)/t22-/m0/s1
InChIKeyKXWHALCUEMIJMC-QFIPXVFZSA-N
XLogP3.69
TPSA104.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propane-1,2-diol (CID 56945614) is (2S)-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propane-1,2-diol is COc1cc(C2CCN(C[C@H](O)CO)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1.
What is the InChIKey of (2S)-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propane-1,2-diol?
The InChIKey is KXWHALCUEMIJMC-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-36-26-6-4-3-5-23(26)25-10-8-21-16-29-28(31-33(21)25)30-24-9-7-20(15-27(24)37-2)19-11-13-32(14-12-19)17-22(35)18-34/h3-10,15-16,19,22,34-35H,11-14,17-18H2,1-2H3,(H,30,31)/t22-/m0/s1.
What are the key properties of (2S)-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propane-1,2-diol?
(2S)-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propane-1,2-diol has a molecular weight of 503.60 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 56945614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).