N-methyl-2-[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]ethanamine

C28H24N6S — CID 59706888

IUPACN-methyl-2-[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]ethanamine
SMILESCNCCc1ccc(-n2cc(-c3nccs3)nc2-c2ccc(-n3ccc4cccnc43)cc2)cc1
InChIInChI=1S/C28H24N6S/c1-29-15-12-20-4-8-24(9-5-20)34-19-25(28-31-16-18-35-28)32-27(34)22-6-10-23(11-7-22)33-17-13-21-3-2-14-30-26(21)33/h2-11,13-14,16-19,29H,12,15H2,1H3
InChIKeyRTHXYKQVXFJQQF-UHFFFAOYSA-N
MW476.61 g/mol
LogP5.76
Rot. Bonds7

About N-methyl-2-[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]ethanamine

N-methyl-2-[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]ethanamine (PubChem CID 59706888) has the molecular formula C28H24N6S and a molecular weight of 476.61 g/mol. Its IUPAC name is N-methyl-2-[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]ethanamine
PubChem CID59706888
Molecular FormulaC28H24N6S
Molecular Weight476.61 g/mol
Exact Mass476.18
IUPAC NameN-methyl-2-[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]ethanamine
SMILESCNCCc1ccc(-n2cc(-c3nccs3)nc2-c2ccc(-n3ccc4cccnc43)cc2)cc1
InChIInChI=1S/C28H24N6S/c1-29-15-12-20-4-8-24(9-5-20)34-19-25(28-31-16-18-35-28)32-27(34)22-6-10-23(11-7-22)33-17-13-21-3-2-14-30-26(21)33/h2-11,13-14,16-19,29H,12,15H2,1H3
InChIKeyRTHXYKQVXFJQQF-UHFFFAOYSA-N
XLogP5.76
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]ethanamine?
The IUPAC name of N-methyl-2-[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]ethanamine (CID 59706888) is N-methyl-2-[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]ethanamine.
What is the SMILES notation for N-methyl-2-[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]ethanamine?
The canonical SMILES for N-methyl-2-[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]ethanamine is CNCCc1ccc(-n2cc(-c3nccs3)nc2-c2ccc(-n3ccc4cccnc43)cc2)cc1.
What is the InChIKey of N-methyl-2-[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]ethanamine?
The InChIKey is RTHXYKQVXFJQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6S/c1-29-15-12-20-4-8-24(9-5-20)34-19-25(28-31-16-18-35-28)32-27(34)22-6-10-23(11-7-22)33-17-13-21-3-2-14-30-26(21)33/h2-11,13-14,16-19,29H,12,15H2,1H3.
What are the key properties of N-methyl-2-[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]ethanamine?
N-methyl-2-[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]ethanamine has a molecular weight of 476.61 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-[2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)-4-(1,3-thiazol-2-yl)imidazol-1-yl]phenyl]ethanamine is sourced from PubChem (CID 59706888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).