N-[2-[[2-[6-[[3-amino-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

C36H40F2N12O2S — CID 126687057

IUPACN-[2-[[2-[6-[[3-amino-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCCCC1Nc1nc(-c2c[nH]c3nc(CC4CCC(Nc5nc(-c6c[nH]c7ncccc67)ncc5F)C(N)C4)ccc23)ncc1F
InChIInChI=1S/C36H40F2N12O2S/c1-53(51,52)50-30-7-3-2-6-29(30)47-36-26(38)18-44-34(49-36)24-16-42-32-22(24)10-9-20(45-32)13-19-8-11-28(27(39)14-19)46-35-25(37)17-43-33(48-35)23-15-41-31-21(23)5-4-12-40-31/h4-5,9-10,12,15-19,27-30,50H,2-3,6-8,11,13-14,39H2,1H3,(H,40,41)(H,42,45)(H,43,46,48)(H,44,47,49)
InChIKeyPKAQSQUZUUPRQM-UHFFFAOYSA-N
MW742.86 g/mol
LogP5.05
Rot. Bonds10

About N-[2-[[2-[6-[[3-amino-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

N-[2-[[2-[6-[[3-amino-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 126687057) has the molecular formula C36H40F2N12O2S and a molecular weight of 742.86 g/mol. Its IUPAC name is N-[2-[[2-[6-[[3-amino-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-[6-[[3-amino-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
PubChem CID126687057
Molecular FormulaC36H40F2N12O2S
Molecular Weight742.86 g/mol
Exact Mass742.31
IUPAC NameN-[2-[[2-[6-[[3-amino-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCCCC1Nc1nc(-c2c[nH]c3nc(CC4CCC(Nc5nc(-c6c[nH]c7ncccc67)ncc5F)C(N)C4)ccc23)ncc1F
InChIInChI=1S/C36H40F2N12O2S/c1-53(51,52)50-30-7-3-2-6-29(30)47-36-26(38)18-44-34(49-36)24-16-42-32-22(24)10-9-20(45-32)13-19-8-11-28(27(39)14-19)46-35-25(37)17-43-33(48-35)23-15-41-31-21(23)5-4-12-40-31/h4-5,9-10,12,15-19,27-30,50H,2-3,6-8,11,13-14,39H2,1H3,(H,40,41)(H,42,45)(H,43,46,48)(H,44,47,49)
InChIKeyPKAQSQUZUUPRQM-UHFFFAOYSA-N
XLogP5.05
TPSA205.17 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500742.86
LogP ≤ 55.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze N-[2-[[2-[6-[[3-amino-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[6-[[3-amino-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[2-[[2-[6-[[3-amino-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (CID 126687057) is N-[2-[[2-[6-[[3-amino-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[2-[6-[[3-amino-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[2-[[2-[6-[[3-amino-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is CS(=O)(=O)NC1CCCCC1Nc1nc(-c2c[nH]c3nc(CC4CCC(Nc5nc(-c6c[nH]c7ncccc67)ncc5F)C(N)C4)ccc23)ncc1F.
What is the InChIKey of N-[2-[[2-[6-[[3-amino-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
The InChIKey is PKAQSQUZUUPRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F2N12O2S/c1-53(51,52)50-30-7-3-2-6-29(30)47-36-26(38)18-44-34(49-36)24-16-42-32-22(24)10-9-20(45-32)13-19-8-11-28(27(39)14-19)46-35-25(37)17-43-33(48-35)23-15-41-31-21(23)5-4-12-40-31/h4-5,9-10,12,15-19,27-30,50H,2-3,6-8,11,13-14,39H2,1H3,(H,40,41)(H,42,45)(H,43,46,48)(H,44,47,49).
What are the key properties of N-[2-[[2-[6-[[3-amino-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
N-[2-[[2-[6-[[3-amino-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 742.86 g/mol, XLogP of 5.05, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[6-[[3-amino-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 126687057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).