6-(2-bromophenyl)-2-[4-(2-hydroxyethoxy)anilino]pyrido[2,3-d]pyrimidine-7-carbonitrile

C22H16BrN5O2 — CID 11408600

IUPAC6-(2-bromophenyl)-2-[4-(2-hydroxyethoxy)anilino]pyrido[2,3-d]pyrimidine-7-carbonitrile
SMILESN#Cc1nc2nc(Nc3ccc(OCCO)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C22H16BrN5O2/c23-19-4-2-1-3-17(19)18-11-14-13-25-22(28-21(14)27-20(18)12-24)26-15-5-7-16(8-6-15)30-10-9-29/h1-8,11,13,29H,9-10H2,(H,25,26,27,28)
InChIKeyXHNNRYWEPRYBBR-UHFFFAOYSA-N
MW462.31 g/mol
LogP4.44
Rot. Bonds6

About 6-(2-bromophenyl)-2-[4-(2-hydroxyethoxy)anilino]pyrido[2,3-d]pyrimidine-7-carbonitrile

6-(2-bromophenyl)-2-[4-(2-hydroxyethoxy)anilino]pyrido[2,3-d]pyrimidine-7-carbonitrile (PubChem CID 11408600) has the molecular formula C22H16BrN5O2 and a molecular weight of 462.31 g/mol. Its IUPAC name is 6-(2-bromophenyl)-2-[4-(2-hydroxyethoxy)anilino]pyrido[2,3-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name6-(2-bromophenyl)-2-[4-(2-hydroxyethoxy)anilino]pyrido[2,3-d]pyrimidine-7-carbonitrile
PubChem CID11408600
Molecular FormulaC22H16BrN5O2
Molecular Weight462.31 g/mol
Exact Mass461.05
IUPAC Name6-(2-bromophenyl)-2-[4-(2-hydroxyethoxy)anilino]pyrido[2,3-d]pyrimidine-7-carbonitrile
SMILESN#Cc1nc2nc(Nc3ccc(OCCO)cc3)ncc2cc1-c1ccccc1Br
InChIInChI=1S/C22H16BrN5O2/c23-19-4-2-1-3-17(19)18-11-14-13-25-22(28-21(14)27-20(18)12-24)26-15-5-7-16(8-6-15)30-10-9-29/h1-8,11,13,29H,9-10H2,(H,25,26,27,28)
InChIKeyXHNNRYWEPRYBBR-UHFFFAOYSA-N
XLogP4.44
TPSA103.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)-2-[4-(2-hydroxyethoxy)anilino]pyrido[2,3-d]pyrimidine-7-carbonitrile?
The IUPAC name of 6-(2-bromophenyl)-2-[4-(2-hydroxyethoxy)anilino]pyrido[2,3-d]pyrimidine-7-carbonitrile (CID 11408600) is 6-(2-bromophenyl)-2-[4-(2-hydroxyethoxy)anilino]pyrido[2,3-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 6-(2-bromophenyl)-2-[4-(2-hydroxyethoxy)anilino]pyrido[2,3-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 6-(2-bromophenyl)-2-[4-(2-hydroxyethoxy)anilino]pyrido[2,3-d]pyrimidine-7-carbonitrile is N#Cc1nc2nc(Nc3ccc(OCCO)cc3)ncc2cc1-c1ccccc1Br.
What is the InChIKey of 6-(2-bromophenyl)-2-[4-(2-hydroxyethoxy)anilino]pyrido[2,3-d]pyrimidine-7-carbonitrile?
The InChIKey is XHNNRYWEPRYBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN5O2/c23-19-4-2-1-3-17(19)18-11-14-13-25-22(28-21(14)27-20(18)12-24)26-15-5-7-16(8-6-15)30-10-9-29/h1-8,11,13,29H,9-10H2,(H,25,26,27,28).
What are the key properties of 6-(2-bromophenyl)-2-[4-(2-hydroxyethoxy)anilino]pyrido[2,3-d]pyrimidine-7-carbonitrile?
6-(2-bromophenyl)-2-[4-(2-hydroxyethoxy)anilino]pyrido[2,3-d]pyrimidine-7-carbonitrile has a molecular weight of 462.31 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)-2-[4-(2-hydroxyethoxy)anilino]pyrido[2,3-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 11408600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).