N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indazol-5-amine

C25H26ClN7O2S — CID 163288442

IUPACN-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indazol-5-amine
SMILESCCS(=O)(=O)n1cc(-c2nc(Nc3ccc4c(cnn4CCN(C)C)c3)ncc2Cl)c2ccccc21
InChIInChI=1S/C25H26ClN7O2S/c1-4-36(34,35)33-16-20(19-7-5-6-8-23(19)33)24-21(26)15-27-25(30-24)29-18-9-10-22-17(13-18)14-28-32(22)12-11-31(2)3/h5-10,13-16H,4,11-12H2,1-3H3,(H,27,29,30)
InChIKeyYLLTWXHBMGFCTJ-UHFFFAOYSA-N
MW524.05 g/mol
LogP4.60
Rot. Bonds8

About N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indazol-5-amine

N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indazol-5-amine (PubChem CID 163288442) has the molecular formula C25H26ClN7O2S and a molecular weight of 524.05 g/mol. Its IUPAC name is N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indazol-5-amine.

Molecular Properties

Compound NameN-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indazol-5-amine
PubChem CID163288442
Molecular FormulaC25H26ClN7O2S
Molecular Weight524.05 g/mol
Exact Mass523.16
IUPAC NameN-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indazol-5-amine
SMILESCCS(=O)(=O)n1cc(-c2nc(Nc3ccc4c(cnn4CCN(C)C)c3)ncc2Cl)c2ccccc21
InChIInChI=1S/C25H26ClN7O2S/c1-4-36(34,35)33-16-20(19-7-5-6-8-23(19)33)24-21(26)15-27-25(30-24)29-18-9-10-22-17(13-18)14-28-32(22)12-11-31(2)3/h5-10,13-16H,4,11-12H2,1-3H3,(H,27,29,30)
InChIKeyYLLTWXHBMGFCTJ-UHFFFAOYSA-N
XLogP4.60
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.05
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indazol-5-amine?
The IUPAC name of N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indazol-5-amine (CID 163288442) is N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indazol-5-amine.
What is the SMILES notation for N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indazol-5-amine?
The canonical SMILES for N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indazol-5-amine is CCS(=O)(=O)n1cc(-c2nc(Nc3ccc4c(cnn4CCN(C)C)c3)ncc2Cl)c2ccccc21.
What is the InChIKey of N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indazol-5-amine?
The InChIKey is YLLTWXHBMGFCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O2S/c1-4-36(34,35)33-16-20(19-7-5-6-8-23(19)33)24-21(26)15-27-25(30-24)29-18-9-10-22-17(13-18)14-28-32(22)12-11-31(2)3/h5-10,13-16H,4,11-12H2,1-3H3,(H,27,29,30).
What are the key properties of N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indazol-5-amine?
N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indazol-5-amine has a molecular weight of 524.05 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indazol-5-amine is sourced from PubChem (CID 163288442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).