tert-butyl 4-[cyclopropyl-[1-methyl-2-(4-methylsulfonylphenyl)-2H-pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate

C26H36N4O5S — CID 163482301

IUPACtert-butyl 4-[cyclopropyl-[1-methyl-2-(4-methylsulfonylphenyl)-2H-pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
SMILESCN1C=C(C(=O)N(C2CC2)C2CCN(C(=O)OC(C)(C)C)CC2)C=NC1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H36N4O5S/c1-26(2,3)35-25(32)29-14-12-21(13-15-29)30(20-8-9-20)24(31)19-16-27-23(28(4)17-19)18-6-10-22(11-7-18)36(5,33)34/h6-7,10-11,16-17,20-21,23H,8-9,12-15H2,1-5H3
InChIKeyCFPGCYOZDPLHTA-UHFFFAOYSA-N
MW516.66 g/mol
LogP3.38
Rot. Bonds5

About tert-butyl 4-[cyclopropyl-[1-methyl-2-(4-methylsulfonylphenyl)-2H-pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[cyclopropyl-[1-methyl-2-(4-methylsulfonylphenyl)-2H-pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 163482301) has the molecular formula C26H36N4O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is tert-butyl 4-[cyclopropyl-[1-methyl-2-(4-methylsulfonylphenyl)-2H-pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[cyclopropyl-[1-methyl-2-(4-methylsulfonylphenyl)-2H-pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
PubChem CID163482301
Molecular FormulaC26H36N4O5S
Molecular Weight516.66 g/mol
Exact Mass516.24
IUPAC Nametert-butyl 4-[cyclopropyl-[1-methyl-2-(4-methylsulfonylphenyl)-2H-pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
SMILESCN1C=C(C(=O)N(C2CC2)C2CCN(C(=O)OC(C)(C)C)CC2)C=NC1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H36N4O5S/c1-26(2,3)35-25(32)29-14-12-21(13-15-29)30(20-8-9-20)24(31)19-16-27-23(28(4)17-19)18-6-10-22(11-7-18)36(5,33)34/h6-7,10-11,16-17,20-21,23H,8-9,12-15H2,1-5H3
InChIKeyCFPGCYOZDPLHTA-UHFFFAOYSA-N
XLogP3.38
TPSA99.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[cyclopropyl-[4-[4-(methylsulfamoyl)phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 118300931
tert-butyl 4-[cyclopropyl-[4-(4-sulfamoylphenyl)benzoyl]amino]piperidine-1-carboxylate
CID 118300930
tert-butyl 4-[(2-chloropyrimidine-5-carbonyl)-cyclopropylamino]piperidine-1-carboxylate
CID 86686152
tert-butyl 4-[methyl-[[2-(4-methylsulfonylphenyl)pyrimidin-5-yl]methyl]amino]piperidine-1-carboxylate
CID 25102997
tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate
CID 123559658
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate
CID 155162949
tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate
CID 67083252
tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate
CID 67184502
tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate
CID 25101393
tert-butyl 4-[cyclopropyl-[4-(1,3-thiazol-5-yl)benzoyl]amino]piperidine-1-carboxylate
CID 73388329
tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 67449879

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[cyclopropyl-[1-methyl-2-(4-methylsulfonylphenyl)-2H-pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[cyclopropyl-[1-methyl-2-(4-methylsulfonylphenyl)-2H-pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate (CID 163482301) is tert-butyl 4-[cyclopropyl-[1-methyl-2-(4-methylsulfonylphenyl)-2H-pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[cyclopropyl-[1-methyl-2-(4-methylsulfonylphenyl)-2H-pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[cyclopropyl-[1-methyl-2-(4-methylsulfonylphenyl)-2H-pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate is CN1C=C(C(=O)N(C2CC2)C2CCN(C(=O)OC(C)(C)C)CC2)C=NC1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of tert-butyl 4-[cyclopropyl-[1-methyl-2-(4-methylsulfonylphenyl)-2H-pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is CFPGCYOZDPLHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O5S/c1-26(2,3)35-25(32)29-14-12-21(13-15-29)30(20-8-9-20)24(31)19-16-27-23(28(4)17-19)18-6-10-22(11-7-18)36(5,33)34/h6-7,10-11,16-17,20-21,23H,8-9,12-15H2,1-5H3.
What are the key properties of tert-butyl 4-[cyclopropyl-[1-methyl-2-(4-methylsulfonylphenyl)-2H-pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[cyclopropyl-[1-methyl-2-(4-methylsulfonylphenyl)-2H-pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 516.66 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[cyclopropyl-[1-methyl-2-(4-methylsulfonylphenyl)-2H-pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 163482301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).