5-(3-bromophenyl)-7-[4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;trihydrochloride

C23H20BrCl3N6 — CID 67258820

IUPAC5-(3-bromophenyl)-7-[4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;trihydrochloride
SMILESCc1cnc(-c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)cc2)[nH]1.Cl.Cl.Cl
InChIInChI=1S/C23H17BrN6.3ClH/c1-13-11-26-22(29-13)15-7-5-14(6-8-15)19-10-18(16-3-2-4-17(24)9-16)20-21(25)27-12-28-23(20)30-19;;;/h2-12H,1H3,(H,26,29)(H2,25,27,28,30);3*1H
InChIKeyNPXXPFGNEHYMCU-UHFFFAOYSA-N
MW566.72 g/mol
LogP6.67
Rot. Bonds3

About 5-(3-bromophenyl)-7-[4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;trihydrochloride

5-(3-bromophenyl)-7-[4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;trihydrochloride (PubChem CID 67258820) has the molecular formula C23H20BrCl3N6 and a molecular weight of 566.72 g/mol. Its IUPAC name is 5-(3-bromophenyl)-7-[4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;trihydrochloride.

Molecular Properties

Compound Name5-(3-bromophenyl)-7-[4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;trihydrochloride
PubChem CID67258820
Molecular FormulaC23H20BrCl3N6
Molecular Weight566.72 g/mol
Exact Mass564.00
IUPAC Name5-(3-bromophenyl)-7-[4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;trihydrochloride
SMILESCc1cnc(-c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)cc2)[nH]1.Cl.Cl.Cl
InChIInChI=1S/C23H17BrN6.3ClH/c1-13-11-26-22(29-13)15-7-5-14(6-8-15)19-10-18(16-3-2-4-17(24)9-16)20-21(25)27-12-28-23(20)30-19;;;/h2-12H,1H3,(H,26,29)(H2,25,27,28,30);3*1H
InChIKeyNPXXPFGNEHYMCU-UHFFFAOYSA-N
XLogP6.67
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-7-[4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;trihydrochloride?
The IUPAC name of 5-(3-bromophenyl)-7-[4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;trihydrochloride (CID 67258820) is 5-(3-bromophenyl)-7-[4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;trihydrochloride.
What is the SMILES notation for 5-(3-bromophenyl)-7-[4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;trihydrochloride?
The canonical SMILES for 5-(3-bromophenyl)-7-[4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;trihydrochloride is Cc1cnc(-c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)cc2)[nH]1.Cl.Cl.Cl.
What is the InChIKey of 5-(3-bromophenyl)-7-[4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;trihydrochloride?
The InChIKey is NPXXPFGNEHYMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN6.3ClH/c1-13-11-26-22(29-13)15-7-5-14(6-8-15)19-10-18(16-3-2-4-17(24)9-16)20-21(25)27-12-28-23(20)30-19;;;/h2-12H,1H3,(H,26,29)(H2,25,27,28,30);3*1H.
What are the key properties of 5-(3-bromophenyl)-7-[4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;trihydrochloride?
5-(3-bromophenyl)-7-[4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;trihydrochloride has a molecular weight of 566.72 g/mol, XLogP of 6.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-7-[4-(5-methyl-1H-imidazol-2-yl)phenyl]pyrido[2,3-d]pyrimidin-4-amine;trihydrochloride is sourced from PubChem (CID 67258820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).