N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-pyridin-3-ylethanamine

C28H25N5S — CID 24971389

IUPACN-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-pyridin-3-ylethanamine
SMILESCSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4cccnc4)cc3)nc2n1
InChIInChI=1S/C28H25N5S/c1-34-28-31-19-24-16-25(22-7-3-2-4-8-22)26(32-27(24)33-28)23-11-9-21(10-12-23)18-30-15-13-20-6-5-14-29-17-20/h2-12,14,16-17,19,30H,13,15,18H2,1H3
InChIKeyYKSZOTJOGVGVFR-UHFFFAOYSA-N
MW463.61 g/mol
LogP5.81
Rot. Bonds8

About N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-pyridin-3-ylethanamine

N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-pyridin-3-ylethanamine (PubChem CID 24971389) has the molecular formula C28H25N5S and a molecular weight of 463.61 g/mol. Its IUPAC name is N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-pyridin-3-ylethanamine.

Molecular Properties

Compound NameN-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-pyridin-3-ylethanamine
PubChem CID24971389
Molecular FormulaC28H25N5S
Molecular Weight463.61 g/mol
Exact Mass463.18
IUPAC NameN-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-pyridin-3-ylethanamine
SMILESCSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4cccnc4)cc3)nc2n1
InChIInChI=1S/C28H25N5S/c1-34-28-31-19-24-16-25(22-7-3-2-4-8-22)26(32-27(24)33-28)23-11-9-21(10-12-23)18-30-15-13-20-6-5-14-29-17-20/h2-12,14,16-17,19,30H,13,15,18H2,1H3
InChIKeyYKSZOTJOGVGVFR-UHFFFAOYSA-N
XLogP5.81
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.61
LogP ≤ 55.81
H-Bond Donors ≤ 51
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 N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-pyridin-3-ylethanamine?
The IUPAC name of N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-pyridin-3-ylethanamine (CID 24971389) is N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-pyridin-3-ylethanamine.
What is the SMILES notation for N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-pyridin-3-ylethanamine?
The canonical SMILES for N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-pyridin-3-ylethanamine is CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4cccnc4)cc3)nc2n1.
What is the InChIKey of N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-pyridin-3-ylethanamine?
The InChIKey is YKSZOTJOGVGVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5S/c1-34-28-31-19-24-16-25(22-7-3-2-4-8-22)26(32-27(24)33-28)23-11-9-21(10-12-23)18-30-15-13-20-6-5-14-29-17-20/h2-12,14,16-17,19,30H,13,15,18H2,1H3.
What are the key properties of N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-pyridin-3-ylethanamine?
N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-pyridin-3-ylethanamine has a molecular weight of 463.61 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-pyridin-3-ylethanamine is sourced from PubChem (CID 24971389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).