sodium;N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate

C106H104N21NaO11S3 — CID 161499225

IUPACsodium;N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)nc1.Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)nc1.O=C([O-])c1cnc(N2CCN(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)nc1.[Na+]
InChIInChI=1S/C37H37N7O4S.C32H29N7O2S.C22H21N5O3.C15H18N2O2S.Na/c1-37(2,3)48-36(47)42-30-16-13-27(32-10-7-21-49-32)22-31(30)41-33(45)28-23-38-34(39-24-28)43-17-19-44(20-18-43)35(46)40-29-14-11-26(12-15-29)25-8-5-4-6-9-25;33-27-13-10-24(29-7-4-18-42-29)19-28(27)37-30(40)25-20-34-31(35-21-25)38-14-16-39(17-15-38)32(41)36-26-11-8-23(9-12-26)22-5-2-1-3-6-22;28-20(29)18-14-23-21(24-15-18)26-10-12-27(13-11-26)22(30)25-19-8-6-17(7-9-19)16-4-2-1-3-5-16;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;/h4-16,21-24H,17-20H2,1-3H3,(H,40,46)(H,41,45)(H,42,47);1-13,18-21H,14-17,33H2,(H,36,41)(H,37,40);1-9,14-15H,10-13H2,(H,25,30)(H,28,29);4-9H,16H2,1-3H3,(H,17,18);/q;;;;+1/p-1
InChIKeyWGPREXDCLZXJGK-UHFFFAOYSA-M
MW1967.32 g/mol
LogP17.10
Rot. Bonds19

About sodium;N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate

sodium;N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate (PubChem CID 161499225) has the molecular formula C106H104N21NaO11S3 and a molecular weight of 1967.32 g/mol. Its IUPAC name is sodium;N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namesodium;N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate
PubChem CID161499225
Molecular FormulaC106H104N21NaO11S3
Molecular Weight1967.32 g/mol
Exact Mass1965.73
IUPAC Namesodium;N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)nc1.Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)nc1.O=C([O-])c1cnc(N2CCN(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)nc1.[Na+]
InChIInChI=1S/C37H37N7O4S.C32H29N7O2S.C22H21N5O3.C15H18N2O2S.Na/c1-37(2,3)48-36(47)42-30-16-13-27(32-10-7-21-49-32)22-31(30)41-33(45)28-23-38-34(39-24-28)43-17-19-44(20-18-43)35(46)40-29-14-11-26(12-15-29)25-8-5-4-6-9-25;33-27-13-10-24(29-7-4-18-42-29)19-28(27)37-30(40)25-20-34-31(35-21-25)38-14-16-39(17-15-38)32(41)36-26-11-8-23(9-12-26)22-5-2-1-3-6-22;28-20(29)18-14-23-21(24-15-18)26-10-12-27(13-11-26)22(30)25-19-8-6-17(7-9-19)16-4-2-1-3-5-16;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;/h4-16,21-24H,17-20H2,1-3H3,(H,40,46)(H,41,45)(H,42,47);1-13,18-21H,14-17,33H2,(H,36,41)(H,37,40);1-9,14-15H,10-13H2,(H,25,30)(H,28,29);4-9H,16H2,1-3H3,(H,17,18);/q;;;;+1/p-1
InChIKeyWGPREXDCLZXJGK-UHFFFAOYSA-M
XLogP17.10
TPSA411.11 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001967.32
LogP ≤ 517.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze sodium;N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate with MolForge

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Related Compounds

N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide
CID 59736655
tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 59736721
Tert-butyl 4-[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carbonyl]piperazine-1-carboxylate
CID 121346281
Tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 121346312
Tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 121346331
Tert-butyl 4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]amino]-4-propan-2-ylpiperidine-1-carboxylate
CID 121405189
tert-butyl N-[2-[[2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 121405199
Tert-butyl 1-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 121405216
Tert-butyl 4-[[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidin-1-yl]-hydroxymethyl]piperazine-1-carboxylate
CID 134200171
tert-butyl N-[2-[[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 134200179
tert-butyl N-[4-(3-methyl-2,3-dihydrothiophen-5-yl)-2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]phenyl]carbamate
CID 143213462
N-(2-amino-5-thiophen-2-ylphenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxylic acid
CID 157107618

Frequently Asked Questions

What is the IUPAC name of sodium;N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of sodium;N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate (CID 161499225) is sodium;N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for sodium;N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for sodium;N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)nc1.Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)nc1.O=C([O-])c1cnc(N2CCN(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)nc1.[Na+].
What is the InChIKey of sodium;N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is WGPREXDCLZXJGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H37N7O4S.C32H29N7O2S.C22H21N5O3.C15H18N2O2S.Na/c1-37(2,3)48-36(47)42-30-16-13-27(32-10-7-21-49-32)22-31(30)41-33(45)28-23-38-34(39-24-28)43-17-19-44(20-18-43)35(46)40-29-14-11-26(12-15-29)25-8-5-4-6-9-25;33-27-13-10-24(29-7-4-18-42-29)19-28(27)37-30(40)25-20-34-31(35-21-25)38-14-16-39(17-15-38)32(41)36-26-11-8-23(9-12-26)22-5-2-1-3-6-22;28-20(29)18-14-23-21(24-15-18)26-10-12-27(13-11-26)22(30)25-19-8-6-17(7-9-19)16-4-2-1-3-5-16;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;/h4-16,21-24H,17-20H2,1-3H3,(H,40,46)(H,41,45)(H,42,47);1-13,18-21H,14-17,33H2,(H,36,41)(H,37,40);1-9,14-15H,10-13H2,(H,25,30)(H,28,29);4-9H,16H2,1-3H3,(H,17,18);/q;;;;+1/p-1.
What are the key properties of sodium;N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate?
sodium;N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 1967.32 g/mol, XLogP of 17.10, 19 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 161499225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).