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

C23H31N5O4S — CID 58074125

IUPACtert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(N3CCc4cc(S(C)(=O)=O)ccc43)ncn2)CC1
InChIInChI=1S/C23H31N5O4S/c1-23(2,3)32-22(29)27-10-8-17(9-11-27)26-20-14-21(25-15-24-20)28-12-7-16-13-18(33(4,30)31)5-6-19(16)28/h5-6,13-15,17H,7-12H2,1-4H3,(H,24,25,26)
InChIKeyQVKLNBIURDBXIF-UHFFFAOYSA-N
MW473.60 g/mol
LogP3.39
Rot. Bonds4

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

tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 58074125) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID58074125
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC Nametert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(N3CCc4cc(S(C)(=O)=O)ccc43)ncn2)CC1
InChIInChI=1S/C23H31N5O4S/c1-23(2,3)32-22(29)27-10-8-17(9-11-27)26-20-14-21(25-15-24-20)28-12-7-16-13-18(33(4,30)31)5-6-19(16)28/h5-6,13-15,17H,7-12H2,1-4H3,(H,24,25,26)
InChIKeyQVKLNBIURDBXIF-UHFFFAOYSA-N
XLogP3.39
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.39
H-Bond Donors ≤ 51
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]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 58074125) is tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(N3CCc4cc(S(C)(=O)=O)ccc43)ncn2)CC1.
What is the InChIKey of tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is QVKLNBIURDBXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-23(2,3)32-22(29)27-10-8-17(9-11-27)26-20-14-21(25-15-24-20)28-12-7-16-13-18(33(4,30)31)5-6-19(16)28/h5-6,13-15,17H,7-12H2,1-4H3,(H,24,25,26).
What are the key properties of tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 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]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58074125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).