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

C24H33N5O4S — CID 58116588

IUPACtert-butyl 4-[methyl-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCN(c1cc(N2CCc3cc(S(C)(=O)=O)ccc32)ncn1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H33N5O4S/c1-24(2,3)33-23(30)28-11-9-18(10-12-28)27(4)21-15-22(26-16-25-21)29-13-8-17-14-19(34(5,31)32)6-7-20(17)29/h6-7,14-16,18H,8-13H2,1-5H3
InChIKeyBDWMCRCCWFPXMC-UHFFFAOYSA-N
MW487.63 g/mol
LogP3.41
Rot. Bonds4

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

tert-butyl 4-[methyl-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 58116588) has the molecular formula C24H33N5O4S and a molecular weight of 487.63 g/mol. Its IUPAC name is tert-butyl 4-[methyl-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[methyl-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID58116588
Molecular FormulaC24H33N5O4S
Molecular Weight487.63 g/mol
Exact Mass487.23
IUPAC Nametert-butyl 4-[methyl-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCN(c1cc(N2CCc3cc(S(C)(=O)=O)ccc32)ncn1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H33N5O4S/c1-24(2,3)33-23(30)28-11-9-18(10-12-28)27(4)21-15-22(26-16-25-21)29-13-8-17-14-19(34(5,31)32)6-7-20(17)29/h6-7,14-16,18H,8-13H2,1-5H3
InChIKeyBDWMCRCCWFPXMC-UHFFFAOYSA-N
XLogP3.41
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methyl-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[methyl-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 58116588) is tert-butyl 4-[methyl-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[methyl-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[methyl-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is CN(c1cc(N2CCc3cc(S(C)(=O)=O)ccc32)ncn1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[methyl-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is BDWMCRCCWFPXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4S/c1-24(2,3)33-23(30)28-11-9-18(10-12-28)27(4)21-15-22(26-16-25-21)29-13-8-17-14-19(34(5,31)32)6-7-20(17)29/h6-7,14-16,18H,8-13H2,1-5H3.
What are the key properties of tert-butyl 4-[methyl-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[methyl-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 487.63 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methyl-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58116588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).