N-(1H-benzimidazol-2-ylmethyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine

C23H16FN7S — CID 58541794

IUPACN-(1H-benzimidazol-2-ylmethyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
SMILESFc1ccc(-c2nc3sccn3c2-c2ccnc(NCc3nc4ccccc4[nH]3)n2)cc1
InChIInChI=1S/C23H16FN7S/c24-15-7-5-14(6-8-15)20-21(31-11-12-32-23(31)30-20)18-9-10-25-22(29-18)26-13-19-27-16-3-1-2-4-17(16)28-19/h1-12H,13H2,(H,27,28)(H,25,26,29)
InChIKeyHJSDWMKWRHQPOD-UHFFFAOYSA-N
MW441.50 g/mol
LogP5.15
Rot. Bonds5

About N-(1H-benzimidazol-2-ylmethyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine

N-(1H-benzimidazol-2-ylmethyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine (PubChem CID 58541794) has the molecular formula C23H16FN7S and a molecular weight of 441.50 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
PubChem CID58541794
Molecular FormulaC23H16FN7S
Molecular Weight441.50 g/mol
Exact Mass441.12
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
SMILESFc1ccc(-c2nc3sccn3c2-c2ccnc(NCc3nc4ccccc4[nH]3)n2)cc1
InChIInChI=1S/C23H16FN7S/c24-15-7-5-14(6-8-15)20-21(31-11-12-32-23(31)30-20)18-9-10-25-22(29-18)26-13-19-27-16-3-1-2-4-17(16)28-19/h1-12H,13H2,(H,27,28)(H,25,26,29)
InChIKeyHJSDWMKWRHQPOD-UHFFFAOYSA-N
XLogP5.15
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine (CID 58541794) is N-(1H-benzimidazol-2-ylmethyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine is Fc1ccc(-c2nc3sccn3c2-c2ccnc(NCc3nc4ccccc4[nH]3)n2)cc1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
The InChIKey is HJSDWMKWRHQPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN7S/c24-15-7-5-14(6-8-15)20-21(31-11-12-32-23(31)30-20)18-9-10-25-22(29-18)26-13-19-27-16-3-1-2-4-17(16)28-19/h1-12H,13H2,(H,27,28)(H,25,26,29).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
N-(1H-benzimidazol-2-ylmethyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 441.50 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 58541794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).