tert-butyl N-[1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-yl]carbamate

C22H31N5O4S — CID 50840467

IUPACtert-butyl N-[1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-yl]carbamate
SMILESCc1ccc(S(=O)(=O)c2cnc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2N)cc1C
InChIInChI=1S/C22H31N5O4S/c1-14-6-7-17(12-15(14)2)32(29,30)18-13-24-20(26-19(18)23)27-10-8-16(9-11-27)25-21(28)31-22(3,4)5/h6-7,12-13,16H,8-11H2,1-5H3,(H,25,28)(H2,23,24,26)
InChIKeyZQEVDMQKXVJJLE-UHFFFAOYSA-N
MW461.59 g/mol
LogP3.00
Rot. Bonds4

About tert-butyl N-[1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-yl]carbamate (PubChem CID 50840467) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is tert-butyl N-[1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-yl]carbamate
PubChem CID50840467
Molecular FormulaC22H31N5O4S
Molecular Weight461.59 g/mol
Exact Mass461.21
IUPAC Nametert-butyl N-[1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-yl]carbamate
SMILESCc1ccc(S(=O)(=O)c2cnc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2N)cc1C
InChIInChI=1S/C22H31N5O4S/c1-14-6-7-17(12-15(14)2)32(29,30)18-13-24-20(26-19(18)23)27-10-8-16(9-11-27)25-21(28)31-22(3,4)5/h6-7,12-13,16H,8-11H2,1-5H3,(H,25,28)(H2,23,24,26)
InChIKeyZQEVDMQKXVJJLE-UHFFFAOYSA-N
XLogP3.00
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
trifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide
CID 167740695
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
tert-butyl N-[3-[[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108558915
tert-butyl N-[1-[(6-amino-2-pyridinyl)methyl]piperidin-4-yl]carbamate;bis(4-methylbenzenesulfonic acid)
CID 10189773
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate
CID 59332173
tert-butyl N-[1-(6-aminoisoquinolin-1-yl)piperidin-4-yl]carbamate
CID 138048047
tert-butyl N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634683
tert-butyl N-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634685

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-yl]carbamate (CID 50840467) is tert-butyl N-[1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-yl]carbamate is Cc1ccc(S(=O)(=O)c2cnc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2N)cc1C.
What is the InChIKey of tert-butyl N-[1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-yl]carbamate?
The InChIKey is ZQEVDMQKXVJJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4S/c1-14-6-7-17(12-15(14)2)32(29,30)18-13-24-20(26-19(18)23)27-10-8-16(9-11-27)25-21(28)31-22(3,4)5/h6-7,12-13,16H,8-11H2,1-5H3,(H,25,28)(H2,23,24,26).
What are the key properties of tert-butyl N-[1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-yl]carbamate has a molecular weight of 461.59 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 50840467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).