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

C27H26N6S — CID 24971390

IUPAC3-imidazol-1-yl-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine
SMILESCSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCCn4ccnc4)cc3)nc2n1
InChIInChI=1S/C27H26N6S/c1-34-27-30-18-23-16-24(21-6-3-2-4-7-21)25(31-26(23)32-27)22-10-8-20(9-11-22)17-28-12-5-14-33-15-13-29-19-33/h2-4,6-11,13,15-16,18-19,28H,5,12,14,17H2,1H3
InChIKeyZOGXVEIGBUMVTR-UHFFFAOYSA-N
MW466.61 g/mol
LogP5.46
Rot. Bonds9

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

3-imidazol-1-yl-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine (PubChem CID 24971390) has the molecular formula C27H26N6S and a molecular weight of 466.61 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-imidazol-1-yl-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine
PubChem CID24971390
Molecular FormulaC27H26N6S
Molecular Weight466.61 g/mol
Exact Mass466.19
IUPAC Name3-imidazol-1-yl-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine
SMILESCSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCCn4ccnc4)cc3)nc2n1
InChIInChI=1S/C27H26N6S/c1-34-27-30-18-23-16-24(21-6-3-2-4-7-21)25(31-26(23)32-27)22-10-8-20(9-11-22)17-28-12-5-14-33-15-13-29-19-33/h2-4,6-11,13,15-16,18-19,28H,5,12,14,17H2,1H3
InChIKeyZOGXVEIGBUMVTR-UHFFFAOYSA-N
XLogP5.46
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-imidazol-1-yl-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of 3-imidazol-1-yl-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine (CID 24971390) is 3-imidazol-1-yl-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-imidazol-1-yl-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-imidazol-1-yl-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine is CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCCn4ccnc4)cc3)nc2n1.
What is the InChIKey of 3-imidazol-1-yl-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine?
The InChIKey is ZOGXVEIGBUMVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6S/c1-34-27-30-18-23-16-24(21-6-3-2-4-7-21)25(31-26(23)32-27)22-10-8-20(9-11-22)17-28-12-5-14-33-15-13-29-19-33/h2-4,6-11,13,15-16,18-19,28H,5,12,14,17H2,1H3.
What are the key properties of 3-imidazol-1-yl-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine?
3-imidazol-1-yl-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine has a molecular weight of 466.61 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 24971390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).