1-[5-tert-butyl-3-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea

C131H168N24O17S4 — CID 161379975

IUPAC1-[5-tert-butyl-3-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccc(OCCCN4CCOCC4)nc3)c2)s1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCN(C(=O)CN(C)C)CC2)cc1-c1cccnc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(N2CCOCC2)cn1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCCN2CCOCC2)nc1
InChIInChI=1S/C35H46N6O5S.C34H44N6O5S.C32H40N6O4S.C30H38N6O3S/c1-23-8-10-25(20-26(23)24-9-11-29(37-22-24)46-17-7-13-40-15-18-45-19-16-40)38-33(44)39-30-27(21-28(47-30)34(2,3)4)31(42)41-14-12-36-32(43)35(41,5)6;1-33(2,3)27-21-26(30(41)40-14-12-35-31(42)34(40,4)5)29(46-27)38-32(43)37-25-9-6-8-23(20-25)24-10-11-28(36-22-24)45-17-7-13-39-15-18-44-19-16-39;1-20-7-8-21(17-23(20)25-10-9-22(19-34-25)37-13-15-42-16-14-37)35-30(41)36-27-24(18-26(43-27)31(2,3)4)28(39)38-12-11-33-29(40)32(38,5)6;1-20-9-10-22(16-23(20)21-8-7-11-31-18-21)32-29(39)33-27-24(17-25(40-27)30(2,3)4)28(38)36-14-12-35(13-15-36)26(37)19-34(5)6/h8-11,20-22H,7,12-19H2,1-6H3,(H,36,43)(H2,38,39,44);6,8-11,20-22H,7,12-19H2,1-5H3,(H,35,42)(H2,37,38,43);7-10,17-19H,11-16H2,1-6H3,(H,33,40)(H2,35,36,41);7-11,16-18H,12-15,19H2,1-6H3,(H2,32,33,39)
InChIKeyVRPBIBKTNBYYSJ-UHFFFAOYSA-N
MW2479.20 g/mol
LogP20.87
Rot. Bonds29

About 1-[5-tert-butyl-3-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea

1-[5-tert-butyl-3-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea (PubChem CID 161379975) has the molecular formula C131H168N24O17S4 and a molecular weight of 2479.20 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea
PubChem CID161379975
Molecular FormulaC131H168N24O17S4
Molecular Weight2479.20 g/mol
Exact Mass2477.19
IUPAC Name1-[5-tert-butyl-3-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccc(OCCCN4CCOCC4)nc3)c2)s1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCN(C(=O)CN(C)C)CC2)cc1-c1cccnc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(N2CCOCC2)cn1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCCN2CCOCC2)nc1
InChIInChI=1S/C35H46N6O5S.C34H44N6O5S.C32H40N6O4S.C30H38N6O3S/c1-23-8-10-25(20-26(23)24-9-11-29(37-22-24)46-17-7-13-40-15-18-45-19-16-40)38-33(44)39-30-27(21-28(47-30)34(2,3)4)31(42)41-14-12-36-32(43)35(41,5)6;1-33(2,3)27-21-26(30(41)40-14-12-35-31(42)34(40,4)5)29(46-27)38-32(43)37-25-9-6-8-23(20-25)24-10-11-28(36-22-24)45-17-7-13-39-15-18-44-19-16-39;1-20-7-8-21(17-23(20)25-10-9-22(19-34-25)37-13-15-42-16-14-37)35-30(41)36-27-24(18-26(43-27)31(2,3)4)28(39)38-12-11-33-29(40)32(38,5)6;1-20-9-10-22(16-23(20)21-8-7-11-31-18-21)32-29(39)33-27-24(17-25(40-27)30(2,3)4)28(38)36-14-12-35(13-15-36)26(37)19-34(5)6/h8-11,20-22H,7,12-19H2,1-6H3,(H,36,43)(H2,38,39,44);6,8-11,20-22H,7,12-19H2,1-5H3,(H,35,42)(H2,37,38,43);7-10,17-19H,11-16H2,1-6H3,(H,33,40)(H2,35,36,41);7-11,16-18H,12-15,19H2,1-6H3,(H2,32,33,39)
InChIKeyVRPBIBKTNBYYSJ-UHFFFAOYSA-N
XLogP20.87
TPSA464.04 Ų
H-Bond Donors11
H-Bond Acceptors29
Rotatable Bonds29
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002479.20
LogP ≤ 520.87
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 1-[5-tert-butyl-3-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-3-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[6-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-3-pyridinyl]urea
CID 159787385
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyrimidin-5-ylphenyl)urea
CID 59190673
5-tert-butyl-2-[[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]carbamoylamino]-N-propylthiophene-3-carboxamide
CID 91488502
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethynyl-3-pyridinyl)-4-methylphenyl]urea
CID 44819293
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[4-(2,3-dihydroxypropylamino)phenyl]-4-methylphenyl]urea
CID 59190608
1-[3-[6-(aminomethyl)-3-pyridinyl]-4-methylphenyl]-3-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea
CID 158282019
1-[1-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)pyrazol-4-yl]-3-[4-methyl-3-(6-propan-2-yl-3-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(6-methylpyridazin-3-yl)phenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1-(1-methylcyclopentyl)pyrazol-4-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea
CID 161286251
1-[3-(6-acetyl-3-pyridinyl)-4-methylphenyl]-3-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea
CID 91045576
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea
CID 59190677
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea
CID 44818392
1-[5-tert-butyl-3-(3,3-dimethyl-2-oxopiperidine-4-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea
CID 59190589
1-[5-tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea
CID 59190658

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea?
The IUPAC name of 1-[5-tert-butyl-3-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea (CID 161379975) is 1-[5-tert-butyl-3-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea is CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cccc(-c3ccc(OCCCN4CCOCC4)nc3)c2)s1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCN(C(=O)CN(C)C)CC2)cc1-c1cccnc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(N2CCOCC2)cn1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCCN2CCOCC2)nc1.
What is the InChIKey of 1-[5-tert-butyl-3-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea?
The InChIKey is VRPBIBKTNBYYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O5S.C34H44N6O5S.C32H40N6O4S.C30H38N6O3S/c1-23-8-10-25(20-26(23)24-9-11-29(37-22-24)46-17-7-13-40-15-18-45-19-16-40)38-33(44)39-30-27(21-28(47-30)34(2,3)4)31(42)41-14-12-36-32(43)35(41,5)6;1-33(2,3)27-21-26(30(41)40-14-12-35-31(42)34(40,4)5)29(46-27)38-32(43)37-25-9-6-8-23(20-25)24-10-11-28(36-22-24)45-17-7-13-39-15-18-44-19-16-39;1-20-7-8-21(17-23(20)25-10-9-22(19-34-25)37-13-15-42-16-14-37)35-30(41)36-27-24(18-26(43-27)31(2,3)4)28(39)38-12-11-33-29(40)32(38,5)6;1-20-9-10-22(16-23(20)21-8-7-11-31-18-21)32-29(39)33-27-24(17-25(40-27)30(2,3)4)28(38)36-14-12-35(13-15-36)26(37)19-34(5)6/h8-11,20-22H,7,12-19H2,1-6H3,(H,36,43)(H2,38,39,44);6,8-11,20-22H,7,12-19H2,1-5H3,(H,35,42)(H2,37,38,43);7-10,17-19H,11-16H2,1-6H3,(H,33,40)(H2,35,36,41);7-11,16-18H,12-15,19H2,1-6H3,(H2,32,33,39).
What are the key properties of 1-[5-tert-butyl-3-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea?
1-[5-tert-butyl-3-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea has a molecular weight of 2479.20 g/mol, XLogP of 20.87, 29 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 161379975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).