(2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-(oxolan-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol

C48H50N14O6S — CID 162217282

IUPAC(2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-(oxolan-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
SMILESC[C@H](O)CNc1nccc(-c2cn(C3CCOC3)nc2-c2cnc3[nH]ccc3c2)n1.C[C@H](O)CNc1nccc(-c2cn(C3CCOC3)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C27H27N7O4S.C21H23N7O2/c1-18(35)14-30-27-28-10-7-24(31-27)23-16-33(21-9-12-38-17-21)32-25(23)20-13-19-8-11-34(26(19)29-15-20)39(36,37)22-5-3-2-4-6-22;1-13(29)9-25-21-23-6-3-18(26-21)17-11-28(16-4-7-30-12-16)27-19(17)15-8-14-2-5-22-20(14)24-10-15/h2-8,10-11,13,15-16,18,21,35H,9,12,14,17H2,1H3,(H,28,30,31);2-3,5-6,8,10-11,13,16,29H,4,7,9,12H2,1H3,(H,22,24)(H,23,25,26)/t18-,21?;13-,16?/m00/s1
InChIKeyZTQIZRBLUXHJNG-RPJBBOFPSA-N
MW951.09 g/mol
LogP5.99
Rot. Bonds14

About (2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-(oxolan-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol

(2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-(oxolan-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol (PubChem CID 162217282) has the molecular formula C48H50N14O6S and a molecular weight of 951.09 g/mol. Its IUPAC name is (2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-(oxolan-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-(oxolan-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
PubChem CID162217282
Molecular FormulaC48H50N14O6S
Molecular Weight951.09 g/mol
Exact Mass950.38
IUPAC Name(2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-(oxolan-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
SMILESC[C@H](O)CNc1nccc(-c2cn(C3CCOC3)nc2-c2cnc3[nH]ccc3c2)n1.C[C@H](O)CNc1nccc(-c2cn(C3CCOC3)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C27H27N7O4S.C21H23N7O2/c1-18(35)14-30-27-28-10-7-24(31-27)23-16-33(21-9-12-38-17-21)32-25(23)20-13-19-8-11-34(26(19)29-15-20)39(36,37)22-5-3-2-4-6-22;1-13(29)9-25-21-23-6-3-18(26-21)17-11-28(16-4-7-30-12-16)27-19(17)15-8-14-2-5-22-20(14)24-10-15/h2-8,10-11,13,15-16,18,21,35H,9,12,14,17H2,1H3,(H,28,30,31);2-3,5-6,8,10-11,13,16,29H,4,7,9,12H2,1H3,(H,22,24)(H,23,25,26)/t18-,21?;13-,16?/m00/s1
InChIKeyZTQIZRBLUXHJNG-RPJBBOFPSA-N
XLogP5.99
TPSA250.82 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.09
LogP ≤ 55.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze (2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-(oxolan-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol with MolForge

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Related Compounds

1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol
CID 10283440
4-[3-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]phenyl]sulfonylmorpholine
CID 57477956
1-[5-methylsulfonyl-3-[3-(2-morpholin-4-ylethylsulfanyl)-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol
CID 69079398
1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[4-(2-morpholin-4-ylethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol
CID 70148700
1-[5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol
CID 87801479
2,5-difluoro-N-[2-fluoro-3-[1-(oxan-4-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-3-yl]phenyl]-N-(methoxymethyl)benzenesulfonamide
CID 89754332
carbanide;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;methane;(3R)-3-methyl-4-[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;tungsten
CID 157128475
2-[(3-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
CID 159298588
N-ethyl-5-[1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;5-[1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-4-amine;5-[1-[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-N-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-methyl-3-(4-morpholin-4-yl-2-pyridinyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine;3-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]-N-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 164089075
1-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;(3R)-4-[6-[3,5-dimethyl-1-(1-methylsulfonylpyrrolidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[3,5-dimethyl-1-(oxan-4-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[6-[5-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 167638845
N,N-dimethyl-2-[4-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]phenyl]sulfonylpropan-1-amine;(3R)-4-[6-[3,5-dimethyl-1-[(1-methylpiperidin-3-yl)methyl]pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-[3,5-dimethyl-1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)sulfonylphenyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine;(3R)-3-methyl-4-[6-[5-methyl-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 167682626
3-(3-morpholin-4-ylsulfonylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 44625760

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-(oxolan-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-(oxolan-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol (CID 162217282) is (2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-(oxolan-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-(oxolan-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-(oxolan-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol is C[C@H](O)CNc1nccc(-c2cn(C3CCOC3)nc2-c2cnc3[nH]ccc3c2)n1.C[C@H](O)CNc1nccc(-c2cn(C3CCOC3)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.
What is the InChIKey of (2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-(oxolan-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?
The InChIKey is ZTQIZRBLUXHJNG-RPJBBOFPSA-N. The full InChI is InChI=1S/C27H27N7O4S.C21H23N7O2/c1-18(35)14-30-27-28-10-7-24(31-27)23-16-33(21-9-12-38-17-21)32-25(23)20-13-19-8-11-34(26(19)29-15-20)39(36,37)22-5-3-2-4-6-22;1-13(29)9-25-21-23-6-3-18(26-21)17-11-28(16-4-7-30-12-16)27-19(17)15-8-14-2-5-22-20(14)24-10-15/h2-8,10-11,13,15-16,18,21,35H,9,12,14,17H2,1H3,(H,28,30,31);2-3,5-6,8,10-11,13,16,29H,4,7,9,12H2,1H3,(H,22,24)(H,23,25,26)/t18-,21?;13-,16?/m00/s1.
What are the key properties of (2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-(oxolan-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?
(2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-(oxolan-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol has a molecular weight of 951.09 g/mol, XLogP of 5.99, 14 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[1-(oxolan-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 162217282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).