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

C25H27N7O2S — CID 163288428

IUPAC1-[2-(dimethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine
SMILESCCS(=O)(=O)n1cc(-c2ccnc(Nc3ccc4c(cnn4CCN(C)C)c3)n2)c2ccccc21
InChIInChI=1S/C25H27N7O2S/c1-4-35(33,34)32-17-21(20-7-5-6-8-24(20)32)22-11-12-26-25(29-22)28-19-9-10-23-18(15-19)16-27-31(23)14-13-30(2)3/h5-12,15-17H,4,13-14H2,1-3H3,(H,26,28,29)
InChIKeyFZTUHNHNMFXADS-UHFFFAOYSA-N
MW489.61 g/mol
LogP3.95
Rot. Bonds8

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

1-[2-(dimethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine (PubChem CID 163288428) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine
PubChem CID163288428
Molecular FormulaC25H27N7O2S
Molecular Weight489.61 g/mol
Exact Mass489.19
IUPAC Name1-[2-(dimethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine
SMILESCCS(=O)(=O)n1cc(-c2ccnc(Nc3ccc4c(cnn4CCN(C)C)c3)n2)c2ccccc21
InChIInChI=1S/C25H27N7O2S/c1-4-35(33,34)32-17-21(20-7-5-6-8-24(20)32)22-11-12-26-25(29-22)28-19-9-10-23-18(15-19)16-27-31(23)14-13-30(2)3/h5-12,15-17H,4,13-14H2,1-3H3,(H,26,28,29)
InChIKeyFZTUHNHNMFXADS-UHFFFAOYSA-N
XLogP3.95
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine (CID 163288428) is 1-[2-(dimethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine is CCS(=O)(=O)n1cc(-c2ccnc(Nc3ccc4c(cnn4CCN(C)C)c3)n2)c2ccccc21.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine?
The InChIKey is FZTUHNHNMFXADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2S/c1-4-35(33,34)32-17-21(20-7-5-6-8-24(20)32)22-11-12-26-25(29-22)28-19-9-10-23-18(15-19)16-27-31(23)14-13-30(2)3/h5-12,15-17H,4,13-14H2,1-3H3,(H,26,28,29).
What are the key properties of 1-[2-(dimethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine?
1-[2-(dimethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine has a molecular weight of 489.61 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine is sourced from PubChem (CID 163288428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).