[3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol

C26H19FN6OS — CID 58824625

IUPAC[3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol
SMILESOCc1ccn2c(-c3ccnc(NCc4nc5ccccc5s4)n3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C26H19FN6OS/c27-18-7-5-17(6-8-18)24-25(33-12-10-16(15-34)13-22(33)32-24)20-9-11-28-26(31-20)29-14-23-30-19-3-1-2-4-21(19)35-23/h1-13,34H,14-15H2,(H,28,29,31)
InChIKeyOIDPUXKZMINUQS-UHFFFAOYSA-N
MW482.54 g/mol
LogP5.31
Rot. Bonds6

About [3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol

[3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol (PubChem CID 58824625) has the molecular formula C26H19FN6OS and a molecular weight of 482.54 g/mol. Its IUPAC name is [3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol.

Molecular Properties

Compound Name[3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol
PubChem CID58824625
Molecular FormulaC26H19FN6OS
Molecular Weight482.54 g/mol
Exact Mass482.13
IUPAC Name[3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol
SMILESOCc1ccn2c(-c3ccnc(NCc4nc5ccccc5s4)n3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C26H19FN6OS/c27-18-7-5-17(6-8-18)24-25(33-12-10-16(15-34)13-22(33)32-24)20-9-11-28-26(31-20)29-14-23-30-19-3-1-2-4-21(19)35-23/h1-13,34H,14-15H2,(H,28,29,31)
InChIKeyOIDPUXKZMINUQS-UHFFFAOYSA-N
XLogP5.31
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol?
The IUPAC name of [3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol (CID 58824625) is [3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol.
What is the SMILES notation for [3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol?
The canonical SMILES for [3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol is OCc1ccn2c(-c3ccnc(NCc4nc5ccccc5s4)n3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of [3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol?
The InChIKey is OIDPUXKZMINUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN6OS/c27-18-7-5-17(6-8-18)24-25(33-12-10-16(15-34)13-22(33)32-24)20-9-11-28-26(31-20)29-14-23-30-19-3-1-2-4-21(19)35-23/h1-13,34H,14-15H2,(H,28,29,31).
What are the key properties of [3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol?
[3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol has a molecular weight of 482.54 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1,3-benzothiazol-2-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol is sourced from PubChem (CID 58824625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).