bis[2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]pyrimidin-4-yl] (E)-but-2-enedioate

C48H64N12O4S2 — CID 87663799

IUPACbis[2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]pyrimidin-4-yl] (E)-but-2-enedioate
SMILESCC(C)(C)c1nc(C2CC2)cc(N2CCN(CCCSc3nccc(OC(=O)/C=C/C(=O)Oc4ccnc(SCCCN5CCN(c6cc(C7CC7)nc(C(C)(C)C)n6)CC5)n4)n3)CC2)n1
InChIInChI=1S/C48H64N12O4S2/c1-47(2,3)43-51-35(33-9-10-33)31-37(53-43)59-25-21-57(22-26-59)19-7-29-65-45-49-17-15-39(55-45)63-41(61)13-14-42(62)64-40-16-18-50-46(56-40)66-30-8-20-58-23-27-60(28-24-58)38-32-36(34-11-12-34)52-44(54-38)48(4,5)6/h13-18,31-34H,7-12,19-30H2,1-6H3/b14-13+
InChIKeyLFWSPMSHGIYEJK-BUHFOSPRSA-N
MW937.25 g/mol
LogP6.87
Rot. Bonds18

About bis[2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]pyrimidin-4-yl] (E)-but-2-enedioate

bis[2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]pyrimidin-4-yl] (E)-but-2-enedioate (PubChem CID 87663799) has the molecular formula C48H64N12O4S2 and a molecular weight of 937.25 g/mol. Its IUPAC name is bis[2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]pyrimidin-4-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]pyrimidin-4-yl] (E)-but-2-enedioate
PubChem CID87663799
Molecular FormulaC48H64N12O4S2
Molecular Weight937.25 g/mol
Exact Mass936.46
IUPAC Namebis[2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]pyrimidin-4-yl] (E)-but-2-enedioate
SMILESCC(C)(C)c1nc(C2CC2)cc(N2CCN(CCCSc3nccc(OC(=O)/C=C/C(=O)Oc4ccnc(SCCCN5CCN(c6cc(C7CC7)nc(C(C)(C)C)n6)CC5)n4)n3)CC2)n1
InChIInChI=1S/C48H64N12O4S2/c1-47(2,3)43-51-35(33-9-10-33)31-37(53-43)59-25-21-57(22-26-59)19-7-29-65-45-49-17-15-39(55-45)63-41(61)13-14-42(62)64-40-16-18-50-46(56-40)66-30-8-20-58-23-27-60(28-24-58)38-32-36(34-11-12-34)52-44(54-38)48(4,5)6/h13-18,31-34H,7-12,19-30H2,1-6H3/b14-13+
InChIKeyLFWSPMSHGIYEJK-BUHFOSPRSA-N
XLogP6.87
TPSA168.68 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.25
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

but-2-enedioic acid;2-[3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
CID 69026636
2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine
CID 69026125
but-2-enedioic acid;2-tert-butyl-4-cyclobutyl-6-[4-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
CID 69027590
2-tert-butyl-4-cyclopropyl-6-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine;hydrochloride
CID 69080633
3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate
CID 69025431
2-tert-butyl-4-cyclobutyl-6-[4-[3-(1-cyclopropylpyrazol-3-yl)sulfanylpropyl]piperazin-1-yl]pyrimidine
CID 69026630
2-tert-butyl-4-cyclobutyl-6-[4-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]piperazin-1-yl]pyrimidine
CID 11540556
N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyridazine-4-carboxamide
CID 86635175
4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butan-1-amine;pyrazine-2-carboxylic acid
CID 69341672
(7E)-2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]-3H-[1,4]dioxocino[2,3-d]pyrimidine-4,6,9-trione
CID 140540914
2-tert-butyl-4-cyclobutyl-6-[4-[3-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]pyrimidine
CID 11641370
N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide
CID 86635173

Frequently Asked Questions

What is the IUPAC name of bis[2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]pyrimidin-4-yl] (E)-but-2-enedioate?
The IUPAC name of bis[2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]pyrimidin-4-yl] (E)-but-2-enedioate (CID 87663799) is bis[2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]pyrimidin-4-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]pyrimidin-4-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]pyrimidin-4-yl] (E)-but-2-enedioate is CC(C)(C)c1nc(C2CC2)cc(N2CCN(CCCSc3nccc(OC(=O)/C=C/C(=O)Oc4ccnc(SCCCN5CCN(c6cc(C7CC7)nc(C(C)(C)C)n6)CC5)n4)n3)CC2)n1.
What is the InChIKey of bis[2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]pyrimidin-4-yl] (E)-but-2-enedioate?
The InChIKey is LFWSPMSHGIYEJK-BUHFOSPRSA-N. The full InChI is InChI=1S/C48H64N12O4S2/c1-47(2,3)43-51-35(33-9-10-33)31-37(53-43)59-25-21-57(22-26-59)19-7-29-65-45-49-17-15-39(55-45)63-41(61)13-14-42(62)64-40-16-18-50-46(56-40)66-30-8-20-58-23-27-60(28-24-58)38-32-36(34-11-12-34)52-44(54-38)48(4,5)6/h13-18,31-34H,7-12,19-30H2,1-6H3/b14-13+.
What are the key properties of bis[2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]pyrimidin-4-yl] (E)-but-2-enedioate?
bis[2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]pyrimidin-4-yl] (E)-but-2-enedioate has a molecular weight of 937.25 g/mol, XLogP of 6.87, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]pyrimidin-4-yl] (E)-but-2-enedioate is sourced from PubChem (CID 87663799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).