5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylimidazo[4,5-b]pyridin-6-yl)methyl]pyridin-3-amine

C27H21FN6S — CID 90094405

IUPAC5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylimidazo[4,5-b]pyridin-6-yl)methyl]pyridin-3-amine
SMILESCc1cc(-c2ncc(NCc3cnc4c(c3)ncn4C)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C27H21FN6S/c1-16-7-19(3-5-22(16)28)26-21(18-4-6-23-25(9-18)35-15-33-23)10-20(13-30-26)29-11-17-8-24-27(31-12-17)34(2)14-32-24/h3-10,12-15,29H,11H2,1-2H3
InChIKeyDDHVLUOQKGRPKT-UHFFFAOYSA-N
MW480.57 g/mol
LogP6.37
Rot. Bonds5

About 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylimidazo[4,5-b]pyridin-6-yl)methyl]pyridin-3-amine

5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylimidazo[4,5-b]pyridin-6-yl)methyl]pyridin-3-amine (PubChem CID 90094405) has the molecular formula C27H21FN6S and a molecular weight of 480.57 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylimidazo[4,5-b]pyridin-6-yl)methyl]pyridin-3-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylimidazo[4,5-b]pyridin-6-yl)methyl]pyridin-3-amine
PubChem CID90094405
Molecular FormulaC27H21FN6S
Molecular Weight480.57 g/mol
Exact Mass480.15
IUPAC Name5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylimidazo[4,5-b]pyridin-6-yl)methyl]pyridin-3-amine
SMILESCc1cc(-c2ncc(NCc3cnc4c(c3)ncn4C)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C27H21FN6S/c1-16-7-19(3-5-22(16)28)26-21(18-4-6-23-25(9-18)35-15-33-23)10-20(13-30-26)29-11-17-8-24-27(31-12-17)34(2)14-32-24/h3-10,12-15,29H,11H2,1-2H3
InChIKeyDDHVLUOQKGRPKT-UHFFFAOYSA-N
XLogP6.37
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylimidazo[4,5-b]pyridin-6-yl)methyl]pyridin-3-amine?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylimidazo[4,5-b]pyridin-6-yl)methyl]pyridin-3-amine (CID 90094405) is 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylimidazo[4,5-b]pyridin-6-yl)methyl]pyridin-3-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylimidazo[4,5-b]pyridin-6-yl)methyl]pyridin-3-amine?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylimidazo[4,5-b]pyridin-6-yl)methyl]pyridin-3-amine is Cc1cc(-c2ncc(NCc3cnc4c(c3)ncn4C)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylimidazo[4,5-b]pyridin-6-yl)methyl]pyridin-3-amine?
The InChIKey is DDHVLUOQKGRPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6S/c1-16-7-19(3-5-22(16)28)26-21(18-4-6-23-25(9-18)35-15-33-23)10-20(13-30-26)29-11-17-8-24-27(31-12-17)34(2)14-32-24/h3-10,12-15,29H,11H2,1-2H3.
What are the key properties of 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylimidazo[4,5-b]pyridin-6-yl)methyl]pyridin-3-amine?
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylimidazo[4,5-b]pyridin-6-yl)methyl]pyridin-3-amine has a molecular weight of 480.57 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylimidazo[4,5-b]pyridin-6-yl)methyl]pyridin-3-amine is sourced from PubChem (CID 90094405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).