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

C33H41FN6O5S — CID 44820347

IUPAC1-[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
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2ccc(F)c(-c3ccc(OCCN4CCOCC4)nc3)c2)s1
InChIInChI=1S/C33H41FN6O5S/c1-32(2,3)26-19-24(29(41)40-11-10-35-30(42)33(40,4)5)28(46-26)38-31(43)37-22-7-8-25(34)23(18-22)21-6-9-27(36-20-21)45-17-14-39-12-15-44-16-13-39/h6-9,18-20H,10-17H2,1-5H3,(H,35,42)(H2,37,38,43)
InChIKeyQKBMYZSUFZEJBZ-UHFFFAOYSA-N
MW652.79 g/mol
LogP4.95
Rot. Bonds8

About 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

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 (PubChem CID 44820347) has the molecular formula C33H41FN6O5S and a molecular weight of 652.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID44820347
Molecular FormulaC33H41FN6O5S
Molecular Weight652.79 g/mol
Exact Mass652.28
IUPAC Name1-[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
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2ccc(F)c(-c3ccc(OCCN4CCOCC4)nc3)c2)s1
InChIInChI=1S/C33H41FN6O5S/c1-32(2,3)26-19-24(29(41)40-11-10-35-30(42)33(40,4)5)28(46-26)38-31(43)37-22-7-8-25(34)23(18-22)21-6-9-27(36-20-21)45-17-14-39-12-15-44-16-13-39/h6-9,18-20H,10-17H2,1-5H3,(H,35,42)(H2,37,38,43)
InChIKeyQKBMYZSUFZEJBZ-UHFFFAOYSA-N
XLogP4.95
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.79
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2(C)C)c(NC(=O)Nc2ccc(F)c(-c3ccc(OCCN4CCOCC4)nc3)c2)s1.
What is the InChIKey of 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?
The InChIKey is QKBMYZSUFZEJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN6O5S/c1-32(2,3)26-19-24(29(41)40-11-10-35-30(42)33(40,4)5)28(46-26)38-31(43)37-22-7-8-25(34)23(18-22)21-6-9-27(36-20-21)45-17-14-39-12-15-44-16-13-39/h6-9,18-20H,10-17H2,1-5H3,(H,35,42)(H2,37,38,43).
What are the key properties of 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?
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 has a molecular weight of 652.79 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44820347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).