5-[2-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

C100H84N18O11S — CID 159627990

IUPAC5-[2-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESCc1ncc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)s1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc5c(c4)C(=O)NC5)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc5c(c4)OCC(=O)N5)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4cncc(N)n4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C27H22N4O4.C27H22N4O3.C23H20N6O2.C23H20N4O2S/c28-14-18-11-16(2-4-24(18)35-19-6-9-33-10-7-19)20-5-8-29-27-21(20)13-23(31-27)17-1-3-22-25(12-17)34-15-26(32)30-22;28-14-19-11-16(3-4-25(19)34-20-6-9-33-10-7-20)21-5-8-29-26-23(21)13-24(31-26)17-1-2-18-15-30-27(32)22(18)12-17;24-11-15-9-14(1-2-21(15)31-16-4-7-30-8-5-16)17-3-6-27-23-18(17)10-19(29-23)20-12-26-13-22(25)28-20;1-14-26-13-22(30-14)20-11-19-18(4-7-25-23(19)27-20)15-2-3-21(16(10-15)12-24)29-17-5-8-28-9-6-17/h1-5,8,11-13,19H,6-7,9-10,15H2,(H,29,31)(H,30,32);1-5,8,11-13,20H,6-7,9-10,15H2,(H,29,31)(H,30,32);1-3,6,9-10,12-13,16H,4-5,7-8H2,(H2,25,28)(H,27,29);2-4,7,10-11,13,17H,5-6,8-9H2,1H3,(H,25,27)
InChIKeyMOTCQTWBQLPPEI-UHFFFAOYSA-N
MW1745.95 g/mol
LogP18.02
Rot. Bonds16

About 5-[2-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

5-[2-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 159627990) has the molecular formula C100H84N18O11S and a molecular weight of 1745.95 g/mol. Its IUPAC name is 5-[2-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name5-[2-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
PubChem CID159627990
Molecular FormulaC100H84N18O11S
Molecular Weight1745.95 g/mol
Exact Mass1744.63
IUPAC Name5-[2-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESCc1ncc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)s1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc5c(c4)C(=O)NC5)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc5c(c4)OCC(=O)N5)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4cncc(N)n4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C27H22N4O4.C27H22N4O3.C23H20N6O2.C23H20N4O2S/c28-14-18-11-16(2-4-24(18)35-19-6-9-33-10-7-19)20-5-8-29-27-21(20)13-23(31-27)17-1-3-22-25(12-17)34-15-26(32)30-22;28-14-19-11-16(3-4-25(19)34-20-6-9-33-10-7-20)21-5-8-29-26-23(21)13-24(31-26)17-1-2-18-15-30-27(32)22(18)12-17;24-11-15-9-14(1-2-21(15)31-16-4-7-30-8-5-16)17-3-6-27-23-18(17)10-19(29-23)20-12-26-13-22(25)28-20;1-14-26-13-22(30-14)20-11-19-18(4-7-25-23(19)27-20)15-2-3-21(16(10-15)12-24)29-17-5-8-28-9-6-17/h1-5,8,11-13,19H,6-7,9-10,15H2,(H,29,31)(H,30,32);1-5,8,11-13,20H,6-7,9-10,15H2,(H,29,31)(H,30,32);1-3,6,9-10,12-13,16H,4-5,7-8H2,(H2,25,28)(H,27,29);2-4,7,10-11,13,17H,5-6,8-9H2,1H3,(H,25,27)
InChIKeyMOTCQTWBQLPPEI-UHFFFAOYSA-N
XLogP18.02
TPSA415.84 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms130
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001745.95
LogP ≤ 518.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Analyze 5-[2-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 5-[2-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 159627990) is 5-[2-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 5-[2-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 5-[2-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is Cc1ncc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)s1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc5c(c4)C(=O)NC5)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc5c(c4)OCC(=O)N5)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4cncc(N)n4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is MOTCQTWBQLPPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4.C27H22N4O3.C23H20N6O2.C23H20N4O2S/c28-14-18-11-16(2-4-24(18)35-19-6-9-33-10-7-19)20-5-8-29-27-21(20)13-23(31-27)17-1-3-22-25(12-17)34-15-26(32)30-22;28-14-19-11-16(3-4-25(19)34-20-6-9-33-10-7-20)21-5-8-29-26-23(21)13-24(31-26)17-1-2-18-15-30-27(32)22(18)12-17;24-11-15-9-14(1-2-21(15)31-16-4-7-30-8-5-16)17-3-6-27-23-18(17)10-19(29-23)20-12-26-13-22(25)28-20;1-14-26-13-22(30-14)20-11-19-18(4-7-25-23(19)27-20)15-2-3-21(16(10-15)12-24)29-17-5-8-28-9-6-17/h1-5,8,11-13,19H,6-7,9-10,15H2,(H,29,31)(H,30,32);1-5,8,11-13,20H,6-7,9-10,15H2,(H,29,31)(H,30,32);1-3,6,9-10,12-13,16H,4-5,7-8H2,(H2,25,28)(H,27,29);2-4,7,10-11,13,17H,5-6,8-9H2,1H3,(H,25,27).
What are the key properties of 5-[2-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
5-[2-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 1745.95 g/mol, XLogP of 18.02, 16 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 159627990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).