4-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide

C25H26FN7O3 — CID 72949750

IUPAC4-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide
SMILESC[C@H]1CN(c2nc(Oc3ccc(C(=O)N(C)C)cc3F)nc(-c3cnc4[nH]ccc4c3)n2)[C@@H](C)CO1
InChIInChI=1S/C25H26FN7O3/c1-14-13-35-15(2)12-33(14)24-29-22(18-9-16-7-8-27-21(16)28-11-18)30-25(31-24)36-20-6-5-17(10-19(20)26)23(34)32(3)4/h5-11,14-15H,12-13H2,1-4H3,(H,27,28)/t14-,15-/m0/s1
InChIKeyKMLZZVBGNJOHQW-GJZGRUSLSA-N
MW491.53 g/mol
LogP3.66
Rot. Bonds5

About 4-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide

4-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide (PubChem CID 72949750) has the molecular formula C25H26FN7O3 and a molecular weight of 491.53 g/mol. Its IUPAC name is 4-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide
PubChem CID72949750
Molecular FormulaC25H26FN7O3
Molecular Weight491.53 g/mol
Exact Mass491.21
IUPAC Name4-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide
SMILESC[C@H]1CN(c2nc(Oc3ccc(C(=O)N(C)C)cc3F)nc(-c3cnc4[nH]ccc4c3)n2)[C@@H](C)CO1
InChIInChI=1S/C25H26FN7O3/c1-14-13-35-15(2)12-33(14)24-29-22(18-9-16-7-8-27-21(16)28-11-18)30-25(31-24)36-20-6-5-17(10-19(20)26)23(34)32(3)4/h5-11,14-15H,12-13H2,1-4H3,(H,27,28)/t14-,15-/m0/s1
InChIKeyKMLZZVBGNJOHQW-GJZGRUSLSA-N
XLogP3.66
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide (CID 72949750) is 4-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide is C[C@H]1CN(c2nc(Oc3ccc(C(=O)N(C)C)cc3F)nc(-c3cnc4[nH]ccc4c3)n2)[C@@H](C)CO1.
What is the InChIKey of 4-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide?
The InChIKey is KMLZZVBGNJOHQW-GJZGRUSLSA-N. The full InChI is InChI=1S/C25H26FN7O3/c1-14-13-35-15(2)12-33(14)24-29-22(18-9-16-7-8-27-21(16)28-11-18)30-25(31-24)36-20-6-5-17(10-19(20)26)23(34)32(3)4/h5-11,14-15H,12-13H2,1-4H3,(H,27,28)/t14-,15-/m0/s1.
What are the key properties of 4-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide?
4-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide has a molecular weight of 491.53 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,5-triazin-2-yl]oxy]-3-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 72949750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).