6-(3-bromo-4-methoxyphenyl)-7-[4-(dimethylamino)phenyl]pyrido[2,3-d]pyrimidin-4-amine

C22H20BrN5O — CID 11166830

IUPAC6-(3-bromo-4-methoxyphenyl)-7-[4-(dimethylamino)phenyl]pyrido[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2cc3c(N)ncnc3nc2-c2ccc(N(C)C)cc2)cc1Br
InChIInChI=1S/C22H20BrN5O/c1-28(2)15-7-4-13(5-8-15)20-16(14-6-9-19(29-3)18(23)10-14)11-17-21(24)25-12-26-22(17)27-20/h4-12H,1-3H3,(H2,24,25,26,27)
InChIKeyZHNCZVOTKWGFJA-UHFFFAOYSA-N
MW450.34 g/mol
LogP4.78
Rot. Bonds4

About 6-(3-bromo-4-methoxyphenyl)-7-[4-(dimethylamino)phenyl]pyrido[2,3-d]pyrimidin-4-amine

6-(3-bromo-4-methoxyphenyl)-7-[4-(dimethylamino)phenyl]pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 11166830) has the molecular formula C22H20BrN5O and a molecular weight of 450.34 g/mol. Its IUPAC name is 6-(3-bromo-4-methoxyphenyl)-7-[4-(dimethylamino)phenyl]pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-bromo-4-methoxyphenyl)-7-[4-(dimethylamino)phenyl]pyrido[2,3-d]pyrimidin-4-amine
PubChem CID11166830
Molecular FormulaC22H20BrN5O
Molecular Weight450.34 g/mol
Exact Mass449.09
IUPAC Name6-(3-bromo-4-methoxyphenyl)-7-[4-(dimethylamino)phenyl]pyrido[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2cc3c(N)ncnc3nc2-c2ccc(N(C)C)cc2)cc1Br
InChIInChI=1S/C22H20BrN5O/c1-28(2)15-7-4-13(5-8-15)20-16(14-6-9-19(29-3)18(23)10-14)11-17-21(24)25-12-26-22(17)27-20/h4-12H,1-3H3,(H2,24,25,26,27)
InChIKeyZHNCZVOTKWGFJA-UHFFFAOYSA-N
XLogP4.78
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-methoxyphenyl)-7-[4-(dimethylamino)phenyl]pyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-(3-bromo-4-methoxyphenyl)-7-[4-(dimethylamino)phenyl]pyrido[2,3-d]pyrimidin-4-amine (CID 11166830) is 6-(3-bromo-4-methoxyphenyl)-7-[4-(dimethylamino)phenyl]pyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(3-bromo-4-methoxyphenyl)-7-[4-(dimethylamino)phenyl]pyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-(3-bromo-4-methoxyphenyl)-7-[4-(dimethylamino)phenyl]pyrido[2,3-d]pyrimidin-4-amine is COc1ccc(-c2cc3c(N)ncnc3nc2-c2ccc(N(C)C)cc2)cc1Br.
What is the InChIKey of 6-(3-bromo-4-methoxyphenyl)-7-[4-(dimethylamino)phenyl]pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is ZHNCZVOTKWGFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O/c1-28(2)15-7-4-13(5-8-15)20-16(14-6-9-19(29-3)18(23)10-14)11-17-21(24)25-12-26-22(17)27-20/h4-12H,1-3H3,(H2,24,25,26,27).
What are the key properties of 6-(3-bromo-4-methoxyphenyl)-7-[4-(dimethylamino)phenyl]pyrido[2,3-d]pyrimidin-4-amine?
6-(3-bromo-4-methoxyphenyl)-7-[4-(dimethylamino)phenyl]pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 450.34 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-methoxyphenyl)-7-[4-(dimethylamino)phenyl]pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 11166830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).