6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)-2H-pyrido[2,3-d]pyrimidin-4-one

C22H22BrFN6O — CID 59353112

IUPAC6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)-2H-pyrido[2,3-d]pyrimidin-4-one
SMILESCN1CN(C)c2nc(NCc3ccncc3)c(CN)c(-c3cc(F)ccc3Br)c2C1=O
InChIInChI=1S/C22H22BrFN6O/c1-29-12-30(2)22(31)19-18(15-9-14(24)3-4-17(15)23)16(10-25)20(28-21(19)29)27-11-13-5-7-26-8-6-13/h3-9H,10-12,25H2,1-2H3,(H,27,28)
InChIKeyFJJUSAYTKKTOPK-UHFFFAOYSA-N
MW485.36 g/mol
LogP3.60
Rot. Bonds5

About 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)-2H-pyrido[2,3-d]pyrimidin-4-one

6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)-2H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 59353112) has the molecular formula C22H22BrFN6O and a molecular weight of 485.36 g/mol. Its IUPAC name is 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)-2H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)-2H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID59353112
Molecular FormulaC22H22BrFN6O
Molecular Weight485.36 g/mol
Exact Mass484.10
IUPAC Name6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)-2H-pyrido[2,3-d]pyrimidin-4-one
SMILESCN1CN(C)c2nc(NCc3ccncc3)c(CN)c(-c3cc(F)ccc3Br)c2C1=O
InChIInChI=1S/C22H22BrFN6O/c1-29-12-30(2)22(31)19-18(15-9-14(24)3-4-17(15)23)16(10-25)20(28-21(19)29)27-11-13-5-7-26-8-6-13/h3-9H,10-12,25H2,1-2H3,(H,27,28)
InChIKeyFJJUSAYTKKTOPK-UHFFFAOYSA-N
XLogP3.60
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)-2H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)-2H-pyrido[2,3-d]pyrimidin-4-one (CID 59353112) is 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)-2H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)-2H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)-2H-pyrido[2,3-d]pyrimidin-4-one is CN1CN(C)c2nc(NCc3ccncc3)c(CN)c(-c3cc(F)ccc3Br)c2C1=O.
What is the InChIKey of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)-2H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is FJJUSAYTKKTOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN6O/c1-29-12-30(2)22(31)19-18(15-9-14(24)3-4-17(15)23)16(10-25)20(28-21(19)29)27-11-13-5-7-26-8-6-13/h3-9H,10-12,25H2,1-2H3,(H,27,28).
What are the key properties of 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)-2H-pyrido[2,3-d]pyrimidin-4-one?
6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)-2H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 485.36 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-5-(2-bromo-5-fluorophenyl)-1,3-dimethyl-7-(pyridin-4-ylmethylamino)-2H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 59353112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).