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

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

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Related Compounds

Isopropyl 4-({6-[5-(methylsulfonyl)indolin-1-yl]pyrimidin-4-yl}oxy)piperidine-1-carboxylate
CID 25260830
Propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
CID 58016999
Propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate
CID 58017011
Tert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 58074082
6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine
CID 58074090
S-propan-2-yl 4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carbothioate
CID 58074106
4-[6-(5-Methanesulfonyl-2,3-dihydro-indol-1-yl)-pyrimidin-4-ylamino]-piperidine-1-carboxylic acid tert-butyl ester
CID 58074125
Propan-2-yl 4-[[7-(2-methyl-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 71462835
Tert-butyl 4-(ethyl(6-(5-(methylsulfonyl)indolin-1-yl)pyrimidin-4-yl)amino)piperidine-1-carboxylate
CID 89677943
Propan-2-yl 4-[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]oxy]piperidine-1-carboxylate
CID 76310464
2-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]propyl 7-fluoro-5-methylsulfonyl-2,3-dihydroindole-1-carboxylate
CID 76314115
N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-N-methyl-6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine
CID 155553659

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).