(3R,4R)-4-[[7-(4-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol

C18H22N6O3S — CID 169117547

IUPAC(3R,4R)-4-[[7-(4-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCc1ccnc(-c2ccc3cnc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)nn23)c1
InChIInChI=1S/C18H22N6O3S/c1-12-5-7-19-15(9-12)16-4-3-13-10-20-18(22-24(13)16)21-14-6-8-23(11-17(14)25)28(2,26)27/h3-5,7,9-10,14,17,25H,6,8,11H2,1-2H3,(H,21,22)/t14-,17-/m1/s1
InChIKeyPCZQMAMWSNXYEP-RHSMWYFYSA-N
MW402.48 g/mol
LogP0.91
Rot. Bonds4

About (3R,4R)-4-[[7-(4-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol

(3R,4R)-4-[[7-(4-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (PubChem CID 169117547) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is (3R,4R)-4-[[7-(4-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[7-(4-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
PubChem CID169117547
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name(3R,4R)-4-[[7-(4-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCc1ccnc(-c2ccc3cnc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)nn23)c1
InChIInChI=1S/C18H22N6O3S/c1-12-5-7-19-15(9-12)16-4-3-13-10-20-18(22-24(13)16)21-14-6-8-23(11-17(14)25)28(2,26)27/h3-5,7,9-10,14,17,25H,6,8,11H2,1-2H3,(H,21,22)/t14-,17-/m1/s1
InChIKeyPCZQMAMWSNXYEP-RHSMWYFYSA-N
XLogP0.91
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,4R)-4-[[7-(4-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol with MolForge

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Related Compounds

(3R,4R)-1-methylsulfonyl-4-[[7-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
CID 169117785
(3R,4R)-1-methylsulfonyl-4-[[7-([1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
CID 169117138
(3R,4R)-1-methylsulfonyl-4-[[7-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
CID 169117867
(3R,4R)-4-[[5-fluoro-7-(5-fluoro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 169116972
(3R,4R)-4-[[6-fluoro-7-(2,4,6-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 170064306
(3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 170062961
(3R,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-3,4-didehydropyridin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 169117952
(3R,4R)-4-[[5-fluoro-7-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 170060832
(3S,4R)-4-[[5-chloro-7-(1-ethylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 176688704
(3R,4S)-4-[[5-chloro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 176688696
4-[(5-chloro-4-iodo-2-pyridinyl)amino]-1-methylsulfonylpiperidin-3-ol
CID 155600042
CID 177186337
CID 177186337

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[7-(4-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[7-(4-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (CID 169117547) is (3R,4R)-4-[[7-(4-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[7-(4-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[7-(4-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is Cc1ccnc(-c2ccc3cnc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)nn23)c1.
What is the InChIKey of (3R,4R)-4-[[7-(4-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The InChIKey is PCZQMAMWSNXYEP-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-12-5-7-19-15(9-12)16-4-3-13-10-20-18(22-24(13)16)21-14-6-8-23(11-17(14)25)28(2,26)27/h3-5,7,9-10,14,17,25H,6,8,11H2,1-2H3,(H,21,22)/t14-,17-/m1/s1.
What are the key properties of (3R,4R)-4-[[7-(4-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
(3R,4R)-4-[[7-(4-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol has a molecular weight of 402.48 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[7-(4-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 169117547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).