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

C27H31N7O2S — CID 170239773

IUPAC1-[2-(diethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine
SMILESCCN(CC)CCn1ncc2cc(Nc3nccc(-c4cn(S(=O)(=O)CC)c5ccccc45)n3)ccc21
InChIInChI=1S/C27H31N7O2S/c1-4-32(5-2)15-16-33-25-12-11-21(17-20(25)18-29-33)30-27-28-14-13-24(31-27)23-19-34(37(35,36)6-3)26-10-8-7-9-22(23)26/h7-14,17-19H,4-6,15-16H2,1-3H3,(H,28,30,31)
InChIKeyXXQBJBBKLOWJKK-UHFFFAOYSA-N
MW517.66 g/mol
LogP4.73
Rot. Bonds10

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

1-[2-(diethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine (PubChem CID 170239773) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine
PubChem CID170239773
Molecular FormulaC27H31N7O2S
Molecular Weight517.66 g/mol
Exact Mass517.23
IUPAC Name1-[2-(diethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine
SMILESCCN(CC)CCn1ncc2cc(Nc3nccc(-c4cn(S(=O)(=O)CC)c5ccccc45)n3)ccc21
InChIInChI=1S/C27H31N7O2S/c1-4-32(5-2)15-16-33-25-12-11-21(17-20(25)18-29-33)30-27-28-14-13-24(31-27)23-19-34(37(35,36)6-3)26-10-8-7-9-22(23)26/h7-14,17-19H,4-6,15-16H2,1-3H3,(H,28,30,31)
InChIKeyXXQBJBBKLOWJKK-UHFFFAOYSA-N
XLogP4.73
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine?
The IUPAC name of 1-[2-(diethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine (CID 170239773) is 1-[2-(diethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine is CCN(CC)CCn1ncc2cc(Nc3nccc(-c4cn(S(=O)(=O)CC)c5ccccc45)n3)ccc21.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine?
The InChIKey is XXQBJBBKLOWJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2S/c1-4-32(5-2)15-16-33-25-12-11-21(17-20(25)18-29-33)30-27-28-14-13-24(31-27)23-19-34(37(35,36)6-3)26-10-8-7-9-22(23)26/h7-14,17-19H,4-6,15-16H2,1-3H3,(H,28,30,31).
What are the key properties of 1-[2-(diethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine?
1-[2-(diethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine has a molecular weight of 517.66 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]indazol-5-amine is sourced from PubChem (CID 170239773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).