5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(pyrimidin-5-ylmethyl)pyridin-2-amine

C24H18ClFN6 — CID 86298802

IUPAC5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(pyrimidin-5-ylmethyl)pyridin-2-amine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NCc5cncnc5)ncc4Cl)cc32)c1
InChIInChI=1S/C24H18ClFN6/c25-21-12-30-24(29-11-17-9-27-14-28-10-17)8-20(21)18-4-5-22-23(7-18)32(15-31-22)13-16-2-1-3-19(26)6-16/h1-10,12,14-15H,11,13H2,(H,29,30)
InChIKeySWUDSCLADCPXGB-UHFFFAOYSA-N
MW444.90 g/mol
LogP5.34
Rot. Bonds6

About 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(pyrimidin-5-ylmethyl)pyridin-2-amine

5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(pyrimidin-5-ylmethyl)pyridin-2-amine (PubChem CID 86298802) has the molecular formula C24H18ClFN6 and a molecular weight of 444.90 g/mol. Its IUPAC name is 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(pyrimidin-5-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(pyrimidin-5-ylmethyl)pyridin-2-amine
PubChem CID86298802
Molecular FormulaC24H18ClFN6
Molecular Weight444.90 g/mol
Exact Mass444.13
IUPAC Name5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(pyrimidin-5-ylmethyl)pyridin-2-amine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NCc5cncnc5)ncc4Cl)cc32)c1
InChIInChI=1S/C24H18ClFN6/c25-21-12-30-24(29-11-17-9-27-14-28-10-17)8-20(21)18-4-5-22-23(7-18)32(15-31-22)13-16-2-1-3-19(26)6-16/h1-10,12,14-15H,11,13H2,(H,29,30)
InChIKeySWUDSCLADCPXGB-UHFFFAOYSA-N
XLogP5.34
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.90
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(pyrimidin-5-ylmethyl)pyridin-2-amine?
The IUPAC name of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(pyrimidin-5-ylmethyl)pyridin-2-amine (CID 86298802) is 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(pyrimidin-5-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(pyrimidin-5-ylmethyl)pyridin-2-amine?
The canonical SMILES for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(pyrimidin-5-ylmethyl)pyridin-2-amine is Fc1cccc(Cn2cnc3ccc(-c4cc(NCc5cncnc5)ncc4Cl)cc32)c1.
What is the InChIKey of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(pyrimidin-5-ylmethyl)pyridin-2-amine?
The InChIKey is SWUDSCLADCPXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6/c25-21-12-30-24(29-11-17-9-27-14-28-10-17)8-20(21)18-4-5-22-23(7-18)32(15-31-22)13-16-2-1-3-19(26)6-16/h1-10,12,14-15H,11,13H2,(H,29,30).
What are the key properties of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(pyrimidin-5-ylmethyl)pyridin-2-amine?
5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(pyrimidin-5-ylmethyl)pyridin-2-amine has a molecular weight of 444.90 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-(pyrimidin-5-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 86298802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).