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

C27H29N7O3S — CID 163288463

IUPACN-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-(2-morpholin-4-ylethyl)indazol-5-amine
SMILESCCS(=O)(=O)n1cc(-c2ccnc(Nc3ccc4c(cnn4CCN4CCOCC4)c3)n2)c2ccccc21
InChIInChI=1S/C27H29N7O3S/c1-2-38(35,36)34-19-23(22-5-3-4-6-26(22)34)24-9-10-28-27(31-24)30-21-7-8-25-20(17-21)18-29-33(25)12-11-32-13-15-37-16-14-32/h3-10,17-19H,2,11-16H2,1H3,(H,28,30,31)
InChIKeyDUNVNTWUHVKIKZ-UHFFFAOYSA-N
MW531.64 g/mol
LogP3.72
Rot. Bonds8

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

N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-(2-morpholin-4-ylethyl)indazol-5-amine (PubChem CID 163288463) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-(2-morpholin-4-ylethyl)indazol-5-amine.

Molecular Properties

Compound NameN-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-(2-morpholin-4-ylethyl)indazol-5-amine
PubChem CID163288463
Molecular FormulaC27H29N7O3S
Molecular Weight531.64 g/mol
Exact Mass531.21
IUPAC NameN-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-(2-morpholin-4-ylethyl)indazol-5-amine
SMILESCCS(=O)(=O)n1cc(-c2ccnc(Nc3ccc4c(cnn4CCN4CCOCC4)c3)n2)c2ccccc21
InChIInChI=1S/C27H29N7O3S/c1-2-38(35,36)34-19-23(22-5-3-4-6-26(22)34)24-9-10-28-27(31-24)30-21-7-8-25-20(17-21)18-29-33(25)12-11-32-13-15-37-16-14-32/h3-10,17-19H,2,11-16H2,1H3,(H,28,30,31)
InChIKeyDUNVNTWUHVKIKZ-UHFFFAOYSA-N
XLogP3.72
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-(2-morpholin-4-ylethyl)indazol-5-amine?
The IUPAC name of N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-(2-morpholin-4-ylethyl)indazol-5-amine (CID 163288463) is N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-(2-morpholin-4-ylethyl)indazol-5-amine.
What is the SMILES notation for N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-(2-morpholin-4-ylethyl)indazol-5-amine?
The canonical SMILES for N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-(2-morpholin-4-ylethyl)indazol-5-amine is CCS(=O)(=O)n1cc(-c2ccnc(Nc3ccc4c(cnn4CCN4CCOCC4)c3)n2)c2ccccc21.
What is the InChIKey of N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-(2-morpholin-4-ylethyl)indazol-5-amine?
The InChIKey is DUNVNTWUHVKIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-2-38(35,36)34-19-23(22-5-3-4-6-26(22)34)24-9-10-28-27(31-24)30-21-7-8-25-20(17-21)18-29-33(25)12-11-32-13-15-37-16-14-32/h3-10,17-19H,2,11-16H2,1H3,(H,28,30,31).
What are the key properties of N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-(2-morpholin-4-ylethyl)indazol-5-amine?
N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-(2-morpholin-4-ylethyl)indazol-5-amine has a molecular weight of 531.64 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-(2-morpholin-4-ylethyl)indazol-5-amine is sourced from PubChem (CID 163288463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).