1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyrimidin-5-ylphenyl)urea

C27H32N6O3S — CID 59190673

IUPAC1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyrimidin-5-ylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1cncnc1
InChIInChI=1S/C27H32N6O3S/c1-16-7-8-18(11-19(16)17-13-28-15-29-14-17)31-25(36)32-22-20(12-21(37-22)26(2,3)4)23(34)33-10-9-30-24(35)27(33,5)6/h7-8,11-15H,9-10H2,1-6H3,(H,30,35)(H2,31,32,36)
InChIKeyBIRMFAXYOONHHI-UHFFFAOYSA-N
MW520.66 g/mol
LogP4.81
Rot. Bonds4

About 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyrimidin-5-ylphenyl)urea

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyrimidin-5-ylphenyl)urea (PubChem CID 59190673) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyrimidin-5-ylphenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyrimidin-5-ylphenyl)urea
PubChem CID59190673
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyrimidin-5-ylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1cncnc1
InChIInChI=1S/C27H32N6O3S/c1-16-7-8-18(11-19(16)17-13-28-15-29-14-17)31-25(36)32-22-20(12-21(37-22)26(2,3)4)23(34)33-10-9-30-24(35)27(33,5)6/h7-8,11-15H,9-10H2,1-6H3,(H,30,35)(H2,31,32,36)
InChIKeyBIRMFAXYOONHHI-UHFFFAOYSA-N
XLogP4.81
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-methyl-3-pyrimidin-5-ylphenyl)urea?
The IUPAC name of 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) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyrimidin-5-ylphenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyrimidin-5-ylphenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyrimidin-5-ylphenyl)urea is Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1cncnc1.
What is the InChIKey of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyrimidin-5-ylphenyl)urea?
The InChIKey is BIRMFAXYOONHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-16-7-8-18(11-19(16)17-13-28-15-29-14-17)31-25(36)32-22-20(12-21(37-22)26(2,3)4)23(34)33-10-9-30-24(35)27(33,5)6/h7-8,11-15H,9-10H2,1-6H3,(H,30,35)(H2,31,32,36).
What are the key properties of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyrimidin-5-ylphenyl)urea?
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyrimidin-5-ylphenyl)urea has a molecular weight of 520.66 g/mol, XLogP of 4.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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-methyl-3-pyrimidin-5-ylphenyl)urea is sourced from PubChem (CID 59190673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).