1-[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-N-[2-[methyl-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]ethyl]methanesulfonamide

C36H35N9O4S — CID 163208180

IUPAC1-[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-N-[2-[methyl-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]ethyl]methanesulfonamide
SMILESCc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)c5nccc(Oc6ccc7[nH]c(C)cc7c6)n5)c4)n3)ccc2[nH]1
InChIInChI=1S/C36H35N9O4S/c1-23-17-26-20-29(7-9-31(26)40-23)48-33-11-13-37-35(43-33)42-28-6-4-5-25(19-28)22-50(46,47)39-15-16-45(3)36-38-14-12-34(44-36)49-30-8-10-32-27(21-30)18-24(2)41-32/h4-14,17-21,39-41H,15-16,22H2,1-3H3,(H,37,42,43)
InChIKeyZWHUMLKEBFQGAA-UHFFFAOYSA-N
MW689.80 g/mol
LogP6.73
Rot. Bonds13

About 1-[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-N-[2-[methyl-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]ethyl]methanesulfonamide

1-[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-N-[2-[methyl-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]ethyl]methanesulfonamide (PubChem CID 163208180) has the molecular formula C36H35N9O4S and a molecular weight of 689.80 g/mol. Its IUPAC name is 1-[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-N-[2-[methyl-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-N-[2-[methyl-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]ethyl]methanesulfonamide
PubChem CID163208180
Molecular FormulaC36H35N9O4S
Molecular Weight689.80 g/mol
Exact Mass689.25
IUPAC Name1-[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-N-[2-[methyl-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]ethyl]methanesulfonamide
SMILESCc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)c5nccc(Oc6ccc7[nH]c(C)cc7c6)n5)c4)n3)ccc2[nH]1
InChIInChI=1S/C36H35N9O4S/c1-23-17-26-20-29(7-9-31(26)40-23)48-33-11-13-37-35(43-33)42-28-6-4-5-25(19-28)22-50(46,47)39-15-16-45(3)36-38-14-12-34(44-36)49-30-8-10-32-27(21-30)18-24(2)41-32/h4-14,17-21,39-41H,15-16,22H2,1-3H3,(H,37,42,43)
InChIKeyZWHUMLKEBFQGAA-UHFFFAOYSA-N
XLogP6.73
TPSA163.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.80
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-N-[2-[methyl-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]ethyl]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 1-[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-N-[2-[methyl-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of 1-[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-N-[2-[methyl-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]ethyl]methanesulfonamide (CID 163208180) is 1-[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-N-[2-[methyl-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for 1-[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-N-[2-[methyl-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for 1-[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-N-[2-[methyl-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]ethyl]methanesulfonamide is Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)c5nccc(Oc6ccc7[nH]c(C)cc7c6)n5)c4)n3)ccc2[nH]1.
What is the InChIKey of 1-[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-N-[2-[methyl-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]ethyl]methanesulfonamide?
The InChIKey is ZWHUMLKEBFQGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N9O4S/c1-23-17-26-20-29(7-9-31(26)40-23)48-33-11-13-37-35(43-33)42-28-6-4-5-25(19-28)22-50(46,47)39-15-16-45(3)36-38-14-12-34(44-36)49-30-8-10-32-27(21-30)18-24(2)41-32/h4-14,17-21,39-41H,15-16,22H2,1-3H3,(H,37,42,43).
What are the key properties of 1-[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-N-[2-[methyl-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]ethyl]methanesulfonamide?
1-[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-N-[2-[methyl-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]ethyl]methanesulfonamide has a molecular weight of 689.80 g/mol, XLogP of 6.73, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]-N-[2-[methyl-[4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 163208180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).