2,3-bis[(2-methylbenzoyl)oxy]butanedioic acid;tert-butyl 4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate

C41H46FN5O10 — CID 174159697

IUPAC2,3-bis[(2-methylbenzoyl)oxy]butanedioic acid;tert-butyl 4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(C(C)(N)c3ccc(F)cc3)cn2)CC1.Cc1ccccc1C(=O)OC(C(=O)O)C(OC(=O)c1ccccc1C)C(=O)O
InChIInChI=1S/C21H28FN5O2.C20H18O8/c1-20(2,3)29-19(28)27-11-9-26(10-12-27)18-24-13-16(14-25-18)21(4,23)15-5-7-17(22)8-6-15;1-11-7-3-5-9-13(11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-10-6-4-8-12(14)2/h5-8,13-14H,9-12,23H2,1-4H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)
InChIKeyAWHRVEPKXAYKHE-UHFFFAOYSA-N
MW787.84 g/mol
LogP5.12
Rot. Bonds10

About 2,3-bis[(2-methylbenzoyl)oxy]butanedioic acid;tert-butyl 4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate

2,3-bis[(2-methylbenzoyl)oxy]butanedioic acid;tert-butyl 4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 174159697) has the molecular formula C41H46FN5O10 and a molecular weight of 787.84 g/mol. Its IUPAC name is 2,3-bis[(2-methylbenzoyl)oxy]butanedioic acid;tert-butyl 4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2,3-bis[(2-methylbenzoyl)oxy]butanedioic acid;tert-butyl 4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID174159697
Molecular FormulaC41H46FN5O10
Molecular Weight787.84 g/mol
Exact Mass787.32
IUPAC Name2,3-bis[(2-methylbenzoyl)oxy]butanedioic acid;tert-butyl 4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(C(C)(N)c3ccc(F)cc3)cn2)CC1.Cc1ccccc1C(=O)OC(C(=O)O)C(OC(=O)c1ccccc1C)C(=O)O
InChIInChI=1S/C21H28FN5O2.C20H18O8/c1-20(2,3)29-19(28)27-11-9-26(10-12-27)18-24-13-16(14-25-18)21(4,23)15-5-7-17(22)8-6-15;1-11-7-3-5-9-13(11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-10-6-4-8-12(14)2/h5-8,13-14H,9-12,23H2,1-4H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)
InChIKeyAWHRVEPKXAYKHE-UHFFFAOYSA-N
XLogP5.12
TPSA211.78 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.84
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[5-[(1S)-1-(tert-butylsulfinylamino)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 155190318
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
amino-tert-butyl-hydroxysulfanium;tert-butyl 4-[5-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 144831627
tert-butyl-hydroxy-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]ethyl]amino]sulfanium;(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine
CID 159721041
tert-butyl 4-[5-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 146146932
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
tert-butyl 4-[5-[2-(3-fluorophenyl)ethoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 156754926
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184
tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 114518320
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959968

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(2-methylbenzoyl)oxy]butanedioic acid;tert-butyl 4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of 2,3-bis[(2-methylbenzoyl)oxy]butanedioic acid;tert-butyl 4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 174159697) is 2,3-bis[(2-methylbenzoyl)oxy]butanedioic acid;tert-butyl 4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for 2,3-bis[(2-methylbenzoyl)oxy]butanedioic acid;tert-butyl 4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for 2,3-bis[(2-methylbenzoyl)oxy]butanedioic acid;tert-butyl 4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(C(C)(N)c3ccc(F)cc3)cn2)CC1.Cc1ccccc1C(=O)OC(C(=O)O)C(OC(=O)c1ccccc1C)C(=O)O.
What is the InChIKey of 2,3-bis[(2-methylbenzoyl)oxy]butanedioic acid;tert-butyl 4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is AWHRVEPKXAYKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2.C20H18O8/c1-20(2,3)29-19(28)27-11-9-26(10-12-27)18-24-13-16(14-25-18)21(4,23)15-5-7-17(22)8-6-15;1-11-7-3-5-9-13(11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-10-6-4-8-12(14)2/h5-8,13-14H,9-12,23H2,1-4H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2,3-bis[(2-methylbenzoyl)oxy]butanedioic acid;tert-butyl 4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate?
2,3-bis[(2-methylbenzoyl)oxy]butanedioic acid;tert-butyl 4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 787.84 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(2-methylbenzoyl)oxy]butanedioic acid;tert-butyl 4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 174159697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).