2-(1H-imidazol-5-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]ethanamine

C26H24N6S — CID 11712132

IUPAC2-(1H-imidazol-5-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]ethanamine
SMILESCSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4cnc[nH]4)cc3)nc2n1
InChIInChI=1S/C26H24N6S/c1-33-26-29-15-21-13-23(19-5-3-2-4-6-19)24(31-25(21)32-26)20-9-7-18(8-10-20)14-27-12-11-22-16-28-17-30-22/h2-10,13,15-17,27H,11-12,14H2,1H3,(H,28,30)
InChIKeyHUGJYXBFDDAZEO-UHFFFAOYSA-N
MW452.59 g/mol
LogP5.14
Rot. Bonds8

About 2-(1H-imidazol-5-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]ethanamine

2-(1H-imidazol-5-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]ethanamine (PubChem CID 11712132) has the molecular formula C26H24N6S and a molecular weight of 452.59 g/mol. Its IUPAC name is 2-(1H-imidazol-5-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1H-imidazol-5-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]ethanamine
PubChem CID11712132
Molecular FormulaC26H24N6S
Molecular Weight452.59 g/mol
Exact Mass452.18
IUPAC Name2-(1H-imidazol-5-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]ethanamine
SMILESCSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4cnc[nH]4)cc3)nc2n1
InChIInChI=1S/C26H24N6S/c1-33-26-29-15-21-13-23(19-5-3-2-4-6-19)24(31-25(21)32-26)20-9-7-18(8-10-20)14-27-12-11-22-16-28-17-30-22/h2-10,13,15-17,27H,11-12,14H2,1H3,(H,28,30)
InChIKeyHUGJYXBFDDAZEO-UHFFFAOYSA-N
XLogP5.14
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]ethanamine?
The IUPAC name of 2-(1H-imidazol-5-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]ethanamine (CID 11712132) is 2-(1H-imidazol-5-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-(1H-imidazol-5-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-(1H-imidazol-5-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]ethanamine is CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4cnc[nH]4)cc3)nc2n1.
What is the InChIKey of 2-(1H-imidazol-5-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]ethanamine?
The InChIKey is HUGJYXBFDDAZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6S/c1-33-26-29-15-21-13-23(19-5-3-2-4-6-19)24(31-25(21)32-26)20-9-7-18(8-10-20)14-27-12-11-22-16-28-17-30-22/h2-10,13,15-17,27H,11-12,14H2,1H3,(H,28,30).
What are the key properties of 2-(1H-imidazol-5-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]ethanamine?
2-(1H-imidazol-5-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]ethanamine has a molecular weight of 452.59 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-yl)-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 11712132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).