5-fluoro-4-[7-(2-fluoro-5-methyl-4-pyridinyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine

C22H17F2N7S — CID 25120564

IUPAC5-fluoro-4-[7-(2-fluoro-5-methyl-4-pyridinyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
SMILESCc1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12
InChIInChI=1S/C22H17F2N7S/c1-13-11-26-19(24)10-16(13)15-4-2-3-14-9-18(32-21(14)15)20-17(23)12-27-22(29-20)25-5-7-31-8-6-28-30-31/h2-4,6,8-12H,5,7H2,1H3,(H,25,27,29)
InChIKeyKSEBRRUYZMULON-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.71
Rot. Bonds6

About 5-fluoro-4-[7-(2-fluoro-5-methyl-4-pyridinyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine

5-fluoro-4-[7-(2-fluoro-5-methyl-4-pyridinyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (PubChem CID 25120564) has the molecular formula C22H17F2N7S and a molecular weight of 449.49 g/mol. Its IUPAC name is 5-fluoro-4-[7-(2-fluoro-5-methyl-4-pyridinyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-[7-(2-fluoro-5-methyl-4-pyridinyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
PubChem CID25120564
Molecular FormulaC22H17F2N7S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Name5-fluoro-4-[7-(2-fluoro-5-methyl-4-pyridinyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
SMILESCc1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12
InChIInChI=1S/C22H17F2N7S/c1-13-11-26-19(24)10-16(13)15-4-2-3-14-9-18(32-21(14)15)20-17(23)12-27-22(29-20)25-5-7-31-8-6-28-30-31/h2-4,6,8-12H,5,7H2,1H3,(H,25,27,29)
InChIKeyKSEBRRUYZMULON-UHFFFAOYSA-N
XLogP4.71
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(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
5-fluoro-4-[7-[2-fluoro-5-[2-(methylamino)ethoxy]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 59332508
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-[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
4-[7-(5-cyclopropyl-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 59332520
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
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
2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]methoxy]ethanol
CID 59332492
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
5-fluoro-4-[7-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 71050180

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[7-(2-fluoro-5-methyl-4-pyridinyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The IUPAC name of 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) is 5-fluoro-4-[7-(2-fluoro-5-methyl-4-pyridinyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-[7-(2-fluoro-5-methyl-4-pyridinyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-[7-(2-fluoro-5-methyl-4-pyridinyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is Cc1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12.
What is the InChIKey of 5-fluoro-4-[7-(2-fluoro-5-methyl-4-pyridinyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The InChIKey is KSEBRRUYZMULON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N7S/c1-13-11-26-19(24)10-16(13)15-4-2-3-14-9-18(32-21(14)15)20-17(23)12-27-22(29-20)25-5-7-31-8-6-28-30-31/h2-4,6,8-12H,5,7H2,1H3,(H,25,27,29).
What are the key properties of 5-fluoro-4-[7-(2-fluoro-5-methyl-4-pyridinyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
5-fluoro-4-[7-(2-fluoro-5-methyl-4-pyridinyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine has a molecular weight of 449.49 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[7-(2-fluoro-5-methyl-4-pyridinyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 25120564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).