tert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

C26H30N6O3S — CID 70830372

IUPACtert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCSc1ccc(-c2nccc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C26H30N6O3S/c1-26(2,3)35-25(34)32-15-13-31(14-16-32)22-10-11-27-17-21(22)30-24(33)20-9-12-28-23(29-20)18-5-7-19(36-4)8-6-18/h5-12,17H,13-16H2,1-4H3,(H,30,33)
InChIKeyASYPOAATKBYAEC-UHFFFAOYSA-N
MW506.63 g/mol
LogP4.57
Rot. Bonds5

About tert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 70830372) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
PubChem CID70830372
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC Nametert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCSc1ccc(-c2nccc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C26H30N6O3S/c1-26(2,3)35-25(34)32-15-13-31(14-16-32)22-10-11-27-17-21(22)30-24(33)20-9-12-28-23(29-20)18-5-7-19(36-4)8-6-18/h5-12,17H,13-16H2,1-4H3,(H,30,33)
InChIKeyASYPOAATKBYAEC-UHFFFAOYSA-N
XLogP4.57
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-[[2-(1H-indol-6-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 70830153
[4-[3-[[2-(4-methoxyphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid
CID 59569289
tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 58282611
CID 71035586
CID 71035586
2-(4-methylsulfonylphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569287
2-(6-methoxy-3-pyridinyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569279
4-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate
CID 157396916
tert-butyl 4-[3-[[6-(1-benzothiophen-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 59569385
tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-[(3-methylsulfanylphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 162231885
[4-[3-[[2-(1-benzofuran-5-yl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazin-1-yl]-methylborinic acid
CID 59569543
tert-butyl 4-[3-[[2-(2,4-dimethyl-3H-pyrazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;ethane
CID 143666047
tert-butyl 4-[3-[[6-(1-hydroxy-5,6-dimethoxyisoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 91507272

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (CID 70830372) is tert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is CSc1ccc(-c2nccc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1.
What is the InChIKey of tert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ASYPOAATKBYAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-26(2,3)35-25(34)32-15-13-31(14-16-32)22-10-11-27-17-21(22)30-24(33)20-9-12-28-23(29-20)18-5-7-19(36-4)8-6-18/h5-12,17H,13-16H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 506.63 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[2-(4-methylsulfanylphenyl)pyrimidine-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 70830372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).