2-[5-bromo-2-(2-piperidin-4-ylethylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;1-methyl-1-nitrosourea

C22H26BrN7O4S — CID 159093740

IUPAC2-[5-bromo-2-(2-piperidin-4-ylethylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;1-methyl-1-nitrosourea
SMILESCN(N=O)C(N)=O.O=C(O)c1cccc2sc(-c3nc(NCCC4CCNCC4)ncc3Br)cc12
InChIInChI=1S/C20H21BrN4O2S.C2H5N3O2/c21-15-11-24-20(23-9-6-12-4-7-22-8-5-12)25-18(15)17-10-14-13(19(26)27)2-1-3-16(14)28-17;1-5(4-7)2(3)6/h1-3,10-12,22H,4-9H2,(H,26,27)(H,23,24,25);1H3,(H2,3,6)
InChIKeyKCJXVDMSOSQIGS-UHFFFAOYSA-N
MW564.47 g/mol
LogP4.30
Rot. Bonds7

About 2-[5-bromo-2-(2-piperidin-4-ylethylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;1-methyl-1-nitrosourea

2-[5-bromo-2-(2-piperidin-4-ylethylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;1-methyl-1-nitrosourea (PubChem CID 159093740) has the molecular formula C22H26BrN7O4S and a molecular weight of 564.47 g/mol. Its IUPAC name is 2-[5-bromo-2-(2-piperidin-4-ylethylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;1-methyl-1-nitrosourea.

Molecular Properties

Compound Name2-[5-bromo-2-(2-piperidin-4-ylethylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;1-methyl-1-nitrosourea
PubChem CID159093740
Molecular FormulaC22H26BrN7O4S
Molecular Weight564.47 g/mol
Exact Mass563.10
IUPAC Name2-[5-bromo-2-(2-piperidin-4-ylethylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;1-methyl-1-nitrosourea
SMILESCN(N=O)C(N)=O.O=C(O)c1cccc2sc(-c3nc(NCCC4CCNCC4)ncc3Br)cc12
InChIInChI=1S/C20H21BrN4O2S.C2H5N3O2/c21-15-11-24-20(23-9-6-12-4-7-22-8-5-12)25-18(15)17-10-14-13(19(26)27)2-1-3-16(14)28-17;1-5(4-7)2(3)6/h1-3,10-12,22H,4-9H2,(H,26,27)(H,23,24,25);1H3,(H2,3,6)
InChIKeyKCJXVDMSOSQIGS-UHFFFAOYSA-N
XLogP4.30
TPSA162.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.47
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[5-bromo-2-(2-piperidin-4-ylethylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;1-methyl-1-nitrosourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(2-piperidin-4-ylethylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;1-methyl-1-nitrosourea?
The IUPAC name of 2-[5-bromo-2-(2-piperidin-4-ylethylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;1-methyl-1-nitrosourea (CID 159093740) is 2-[5-bromo-2-(2-piperidin-4-ylethylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;1-methyl-1-nitrosourea.
What is the SMILES notation for 2-[5-bromo-2-(2-piperidin-4-ylethylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;1-methyl-1-nitrosourea?
The canonical SMILES for 2-[5-bromo-2-(2-piperidin-4-ylethylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;1-methyl-1-nitrosourea is CN(N=O)C(N)=O.O=C(O)c1cccc2sc(-c3nc(NCCC4CCNCC4)ncc3Br)cc12.
What is the InChIKey of 2-[5-bromo-2-(2-piperidin-4-ylethylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;1-methyl-1-nitrosourea?
The InChIKey is KCJXVDMSOSQIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2S.C2H5N3O2/c21-15-11-24-20(23-9-6-12-4-7-22-8-5-12)25-18(15)17-10-14-13(19(26)27)2-1-3-16(14)28-17;1-5(4-7)2(3)6/h1-3,10-12,22H,4-9H2,(H,26,27)(H,23,24,25);1H3,(H2,3,6).
What are the key properties of 2-[5-bromo-2-(2-piperidin-4-ylethylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;1-methyl-1-nitrosourea?
2-[5-bromo-2-(2-piperidin-4-ylethylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;1-methyl-1-nitrosourea has a molecular weight of 564.47 g/mol, XLogP of 4.30, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(2-piperidin-4-ylethylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;1-methyl-1-nitrosourea is sourced from PubChem (CID 159093740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).