4-[7-[2-[(1R)-1-aminoethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine

C24H23N7S — CID 59272464

IUPAC4-[7-[2-[(1R)-1-aminoethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
SMILESC[C@@H](N)c1ccccc1-c1cccc2cc(-c3ccnc(NCCn4ccnn4)n3)sc12
InChIInChI=1S/C24H23N7S/c1-16(25)18-6-2-3-7-19(18)20-8-4-5-17-15-22(32-23(17)20)21-9-10-26-24(29-21)27-11-13-31-14-12-28-30-31/h2-10,12,14-16H,11,13,25H2,1H3,(H,26,27,29)/t16-/m1/s1
InChIKeyXEQCZQWDUSVZNZ-MRXNPFEDSA-N
MW441.56 g/mol
LogP4.75
Rot. Bonds7

About 4-[7-[2-[(1R)-1-aminoethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine

4-[7-[2-[(1R)-1-aminoethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (PubChem CID 59272464) has the molecular formula C24H23N7S and a molecular weight of 441.56 g/mol. Its IUPAC name is 4-[7-[2-[(1R)-1-aminoethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[7-[2-[(1R)-1-aminoethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
PubChem CID59272464
Molecular FormulaC24H23N7S
Molecular Weight441.56 g/mol
Exact Mass441.17
IUPAC Name4-[7-[2-[(1R)-1-aminoethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
SMILESC[C@@H](N)c1ccccc1-c1cccc2cc(-c3ccnc(NCCn4ccnn4)n3)sc12
InChIInChI=1S/C24H23N7S/c1-16(25)18-6-2-3-7-19(18)20-8-4-5-17-15-22(32-23(17)20)21-9-10-26-24(29-21)27-11-13-31-14-12-28-30-31/h2-10,12,14-16H,11,13,25H2,1H3,(H,26,27,29)/t16-/m1/s1
InChIKeyXEQCZQWDUSVZNZ-MRXNPFEDSA-N
XLogP4.75
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[7-[2-[(1R)-1-aminoethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine with MolForge

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Related Compounds

4-[7-[2-fluoro-5-[1-(methylamino)ethyl]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 25121258
4-[7-[2-(1-amino-2-methylpropyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 57445122
4-[7-[5-[1-(ethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 66738350
4-[7-[5-[(1R)-1-(dimethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 59332517
(1R)-1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethanol
CID 25121616
2-[1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethylamino]ethanol
CID 59332497
5-fluoro-4-[7-(2-methoxyphenyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 59272452
5-fluoro-4-[7-[2-fluoro-5-[1-(2-fluoroethylamino)ethyl]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 59332531
4-[7-[2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 51358638
5-fluoro-4-[7-(2-fluoro-5-methyl-4-pyridinyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 25120564
4-[7-[5-(1-azidoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 86641881
5-fluoro-4-[7-[5-fluoro-2-[(1S)-1-piperazin-1-ylethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 59272449

Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-[(1R)-1-aminoethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The IUPAC name of 4-[7-[2-[(1R)-1-aminoethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (CID 59272464) is 4-[7-[2-[(1R)-1-aminoethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[7-[2-[(1R)-1-aminoethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[7-[2-[(1R)-1-aminoethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is C[C@@H](N)c1ccccc1-c1cccc2cc(-c3ccnc(NCCn4ccnn4)n3)sc12.
What is the InChIKey of 4-[7-[2-[(1R)-1-aminoethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The InChIKey is XEQCZQWDUSVZNZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H23N7S/c1-16(25)18-6-2-3-7-19(18)20-8-4-5-17-15-22(32-23(17)20)21-9-10-26-24(29-21)27-11-13-31-14-12-28-30-31/h2-10,12,14-16H,11,13,25H2,1H3,(H,26,27,29)/t16-/m1/s1.
What are the key properties of 4-[7-[2-[(1R)-1-aminoethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
4-[7-[2-[(1R)-1-aminoethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine has a molecular weight of 441.56 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2-[(1R)-1-aminoethyl]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 59272464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).