tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate

C26H37N5O4S — CID 164627746

IUPACtert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate
SMILESCCCN(c1cc(N2CCc3cc(S(C)(=O)=O)ccc32)ncn1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H37N5O4S/c1-6-12-30(20-10-13-29(14-11-20)25(32)35-26(2,3)4)23-17-24(28-18-27-23)31-15-9-19-16-21(36(5,33)34)7-8-22(19)31/h7-8,16-18,20H,6,9-15H2,1-5H3
InChIKeyYOCMUAQOUSORTH-UHFFFAOYSA-N
MW515.68 g/mol
LogP4.19
Rot. Bonds6

About tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate

tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate (PubChem CID 164627746) has the molecular formula C26H37N5O4S and a molecular weight of 515.68 g/mol. Its IUPAC name is tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate
PubChem CID164627746
Molecular FormulaC26H37N5O4S
Molecular Weight515.68 g/mol
Exact Mass515.26
IUPAC Nametert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate
SMILESCCCN(c1cc(N2CCc3cc(S(C)(=O)=O)ccc32)ncn1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H37N5O4S/c1-6-12-30(20-10-13-29(14-11-20)25(32)35-26(2,3)4)23-17-24(28-18-27-23)31-15-9-19-16-21(36(5,33)34)7-8-22(19)31/h7-8,16-18,20H,6,9-15H2,1-5H3
InChIKeyYOCMUAQOUSORTH-UHFFFAOYSA-N
XLogP4.19
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate (CID 164627746) is tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate is CCCN(c1cc(N2CCc3cc(S(C)(=O)=O)ccc32)ncn1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate?
The InChIKey is YOCMUAQOUSORTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O4S/c1-6-12-30(20-10-13-29(14-11-20)25(32)35-26(2,3)4)23-17-24(28-18-27-23)31-15-9-19-16-21(36(5,33)34)7-8-22(19)31/h7-8,16-18,20H,6,9-15H2,1-5H3.
What are the key properties of tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate?
tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate has a molecular weight of 515.68 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate is sourced from PubChem (CID 164627746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).