1-[5-tert-butyl-3-[4-[2-[2-[4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-[[5-(6-methoxy-3-pyridinyl)-2-methylphenyl]carbamoylamino]thiophen-2-yl]-2,3-dimethylpentan-3-yl]oxyethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea

C63H78N10O9S2 — CID 91227055

IUPAC1-[5-tert-butyl-3-[4-[2-[2-[4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-[[5-(6-methoxy-3-pyridinyl)-2-methylphenyl]carbamoylamino]thiophen-2-yl]-2,3-dimethylpentan-3-yl]oxyethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
SMILESCCC(C)(OCCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2ccc(C)c(-c3ccc(OC)nc3)c2)C(C)(C)C1=O)C(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cc(-c3ccc(OC)nc3)ccc2C)s1
InChIInChI=1S/C63H78N10O9S2/c1-16-63(13,60(7,8)48-34-45(53(74)72-26-25-64-55(76)61(72,9)10)52(84-48)70-58(79)68-46-31-39(19-17-38(46)3)40-20-23-49(80-14)65-35-40)82-30-29-71-27-28-73(62(11,12)56(71)77)54(75)44-33-47(59(4,5)6)83-51(44)69-57(78)67-42-22-18-37(2)43(32-42)41-21-24-50(81-15)66-36-41/h17-24,31-36H,16,25-30H2,1-15H3,(H,64,76)(H2,67,69,78)(H2,68,70,79)
InChIKeyBKNLDPWVXCUQGL-UHFFFAOYSA-N
MW1183.51 g/mol
LogP11.73
Rot. Bonds17

About 1-[5-tert-butyl-3-[4-[2-[2-[4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-[[5-(6-methoxy-3-pyridinyl)-2-methylphenyl]carbamoylamino]thiophen-2-yl]-2,3-dimethylpentan-3-yl]oxyethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea

1-[5-tert-butyl-3-[4-[2-[2-[4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-[[5-(6-methoxy-3-pyridinyl)-2-methylphenyl]carbamoylamino]thiophen-2-yl]-2,3-dimethylpentan-3-yl]oxyethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea (PubChem CID 91227055) has the molecular formula C63H78N10O9S2 and a molecular weight of 1183.51 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-[4-[2-[2-[4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-[[5-(6-methoxy-3-pyridinyl)-2-methylphenyl]carbamoylamino]thiophen-2-yl]-2,3-dimethylpentan-3-yl]oxyethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-[4-[2-[2-[4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-[[5-(6-methoxy-3-pyridinyl)-2-methylphenyl]carbamoylamino]thiophen-2-yl]-2,3-dimethylpentan-3-yl]oxyethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
PubChem CID91227055
Molecular FormulaC63H78N10O9S2
Molecular Weight1183.51 g/mol
Exact Mass1182.54
IUPAC Name1-[5-tert-butyl-3-[4-[2-[2-[4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-[[5-(6-methoxy-3-pyridinyl)-2-methylphenyl]carbamoylamino]thiophen-2-yl]-2,3-dimethylpentan-3-yl]oxyethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
SMILESCCC(C)(OCCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2ccc(C)c(-c3ccc(OC)nc3)c2)C(C)(C)C1=O)C(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cc(-c3ccc(OC)nc3)ccc2C)s1
InChIInChI=1S/C63H78N10O9S2/c1-16-63(13,60(7,8)48-34-45(53(74)72-26-25-64-55(76)61(72,9)10)52(84-48)70-58(79)68-46-31-39(19-17-38(46)3)40-20-23-49(80-14)65-35-40)82-30-29-71-27-28-73(62(11,12)56(71)77)54(75)44-33-47(59(4,5)6)83-51(44)69-57(78)67-42-22-18-37(2)43(32-42)41-21-24-50(81-15)66-36-41/h17-24,31-36H,16,25-30H2,1-15H3,(H,64,76)(H2,67,69,78)(H2,68,70,79)
InChIKeyBKNLDPWVXCUQGL-UHFFFAOYSA-N
XLogP11.73
TPSA225.76 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.51
LogP ≤ 511.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 1-[5-tert-butyl-3-[4-[2-[2-[4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-[[5-(6-methoxy-3-pyridinyl)-2-methylphenyl]carbamoylamino]thiophen-2-yl]-2,3-dimethylpentan-3-yl]oxyethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[5-Tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
CID 44819471
1-[5-Tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
CID 44819472
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
CID 44819636
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
CID 44819809
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea
CID 44820347
1-[5-Tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
CID 59190621
4-[5-Tert-butyl-2-[[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylanilino]methylamino]thiophene-3-carbonyl]-1,3,3-trimethylpiperazin-2-one
CID 143943004
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea
CID 44817856
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea
CID 44817859
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]urea
CID 44818031
1-[5-Tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-4-methylphenyl]urea
CID 44818038
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methoxy-2-methyl-3-pyridin-4-ylphenyl)urea
CID 44818208

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-[4-[2-[2-[4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-[[5-(6-methoxy-3-pyridinyl)-2-methylphenyl]carbamoylamino]thiophen-2-yl]-2,3-dimethylpentan-3-yl]oxyethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?
The IUPAC name of 1-[5-tert-butyl-3-[4-[2-[2-[4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-[[5-(6-methoxy-3-pyridinyl)-2-methylphenyl]carbamoylamino]thiophen-2-yl]-2,3-dimethylpentan-3-yl]oxyethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea (CID 91227055) is 1-[5-tert-butyl-3-[4-[2-[2-[4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-[[5-(6-methoxy-3-pyridinyl)-2-methylphenyl]carbamoylamino]thiophen-2-yl]-2,3-dimethylpentan-3-yl]oxyethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-[4-[2-[2-[4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-[[5-(6-methoxy-3-pyridinyl)-2-methylphenyl]carbamoylamino]thiophen-2-yl]-2,3-dimethylpentan-3-yl]oxyethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-[4-[2-[2-[4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-[[5-(6-methoxy-3-pyridinyl)-2-methylphenyl]carbamoylamino]thiophen-2-yl]-2,3-dimethylpentan-3-yl]oxyethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea is CCC(C)(OCCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2ccc(C)c(-c3ccc(OC)nc3)c2)C(C)(C)C1=O)C(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2cc(-c3ccc(OC)nc3)ccc2C)s1.
What is the InChIKey of 1-[5-tert-butyl-3-[4-[2-[2-[4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-[[5-(6-methoxy-3-pyridinyl)-2-methylphenyl]carbamoylamino]thiophen-2-yl]-2,3-dimethylpentan-3-yl]oxyethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?
The InChIKey is BKNLDPWVXCUQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H78N10O9S2/c1-16-63(13,60(7,8)48-34-45(53(74)72-26-25-64-55(76)61(72,9)10)52(84-48)70-58(79)68-46-31-39(19-17-38(46)3)40-20-23-49(80-14)65-35-40)82-30-29-71-27-28-73(62(11,12)56(71)77)54(75)44-33-47(59(4,5)6)83-51(44)69-57(78)67-42-22-18-37(2)43(32-42)41-21-24-50(81-15)66-36-41/h17-24,31-36H,16,25-30H2,1-15H3,(H,64,76)(H2,67,69,78)(H2,68,70,79).
What are the key properties of 1-[5-tert-butyl-3-[4-[2-[2-[4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-[[5-(6-methoxy-3-pyridinyl)-2-methylphenyl]carbamoylamino]thiophen-2-yl]-2,3-dimethylpentan-3-yl]oxyethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?
1-[5-tert-butyl-3-[4-[2-[2-[4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-[[5-(6-methoxy-3-pyridinyl)-2-methylphenyl]carbamoylamino]thiophen-2-yl]-2,3-dimethylpentan-3-yl]oxyethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea has a molecular weight of 1183.51 g/mol, XLogP of 11.73, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-[4-[2-[2-[4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-5-[[5-(6-methoxy-3-pyridinyl)-2-methylphenyl]carbamoylamino]thiophen-2-yl]-2,3-dimethylpentan-3-yl]oxyethyl]-2,2-dimethyl-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea is sourced from PubChem (CID 91227055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).