2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide

C24H28BrN5OS — CID 68857713

IUPAC2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide
SMILESO=C(NC1CC1)c1cccc2sc(-c3nc(NCCCC4CCNCC4)ncc3Br)cc12
InChIInChI=1S/C24H28BrN5OS/c25-19-14-28-24(27-10-2-3-15-8-11-26-12-9-15)30-22(19)21-13-18-17(4-1-5-20(18)32-21)23(31)29-16-6-7-16/h1,4-5,13-16,26H,2-3,6-12H2,(H,29,31)(H,27,28,30)
InChIKeyRYDQXVBDDFMMNB-UHFFFAOYSA-N
MW514.49 g/mol
LogP5.20
Rot. Bonds8

About 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide

2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide (PubChem CID 68857713) has the molecular formula C24H28BrN5OS and a molecular weight of 514.49 g/mol. Its IUPAC name is 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound Name2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide
PubChem CID68857713
Molecular FormulaC24H28BrN5OS
Molecular Weight514.49 g/mol
Exact Mass513.12
IUPAC Name2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide
SMILESO=C(NC1CC1)c1cccc2sc(-c3nc(NCCCC4CCNCC4)ncc3Br)cc12
InChIInChI=1S/C24H28BrN5OS/c25-19-14-28-24(27-10-2-3-15-8-11-26-12-9-15)30-22(19)21-13-18-17(4-1-5-20(18)32-21)23(31)29-16-6-7-16/h1,4-5,13-16,26H,2-3,6-12H2,(H,29,31)(H,27,28,30)
InChIKeyRYDQXVBDDFMMNB-UHFFFAOYSA-N
XLogP5.20
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.49
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[5-methyl-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
CID 68855999
2-[5-chloro-2-(3-piperidin-3-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride
CID 68908024
N-cyclopropyl-2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
CID 68904076
2-[5-bromo-2-(2-piperidin-4-ylethylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;1-methyl-1-nitrosourea
CID 159093740
2-[5-chloro-2-[2-(1-ethylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride
CID 68857364
N-cyclopropyl-2-[5-methyl-2-[2-[(2R)-2-methylpiperazin-1-yl]ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
CID 68857496
2-[5-chloro-2-[3-(3,5-dimethylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride
CID 68857556
N-cyclopropyl-2-[5-methyl-2-[3-(3-propan-2-ylpyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride
CID 68858802
2-[5-bromo-2-[2-(4-ethylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;trihydrochloride
CID 68902549
2-[5-chloro-2-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride
CID 68857823
2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
CID 68854644
2-[2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
CID 141172076

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide?
The IUPAC name of 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide (CID 68857713) is 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide.
What is the SMILES notation for 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide?
The canonical SMILES for 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide is O=C(NC1CC1)c1cccc2sc(-c3nc(NCCCC4CCNCC4)ncc3Br)cc12.
What is the InChIKey of 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide?
The InChIKey is RYDQXVBDDFMMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN5OS/c25-19-14-28-24(27-10-2-3-15-8-11-26-12-9-15)30-22(19)21-13-18-17(4-1-5-20(18)32-21)23(31)29-16-6-7-16/h1,4-5,13-16,26H,2-3,6-12H2,(H,29,31)(H,27,28,30).
What are the key properties of 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide?
2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide has a molecular weight of 514.49 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 68857713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).