2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-methylamino]ethanol

C18H21BrN6O — CID 5328358

IUPAC2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-methylamino]ethanol
SMILESCN(CCO)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C18H21BrN6O/c1-25(7-8-26)6-5-20-17-10-15-16(11-21-17)22-12-23-18(15)24-14-4-2-3-13(19)9-14/h2-4,9-12,26H,5-8H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyAPZJVORBGFQNIQ-UHFFFAOYSA-N
MW417.31 g/mol
LogP2.87
Rot. Bonds8

About 2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-methylamino]ethanol

2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-methylamino]ethanol (PubChem CID 5328358) has the molecular formula C18H21BrN6O and a molecular weight of 417.31 g/mol. Its IUPAC name is 2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-methylamino]ethanol
PubChem CID5328358
Molecular FormulaC18H21BrN6O
Molecular Weight417.31 g/mol
Exact Mass416.10
IUPAC Name2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-methylamino]ethanol
SMILESCN(CCO)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C18H21BrN6O/c1-25(7-8-26)6-5-20-17-10-15-16(11-21-17)22-12-23-18(15)24-14-4-2-3-13(19)9-14/h2-4,9-12,26H,5-8H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyAPZJVORBGFQNIQ-UHFFFAOYSA-N
XLogP2.87
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-methylamino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-methylamino]ethanol?
The IUPAC name of 2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-methylamino]ethanol (CID 5328358) is 2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-methylamino]ethanol.
What is the SMILES notation for 2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-methylamino]ethanol?
The canonical SMILES for 2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-methylamino]ethanol is CN(CCO)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of 2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-methylamino]ethanol?
The InChIKey is APZJVORBGFQNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN6O/c1-25(7-8-26)6-5-20-17-10-15-16(11-21-17)22-12-23-18(15)24-14-4-2-3-13(19)9-14/h2-4,9-12,26H,5-8H2,1H3,(H,20,21)(H,22,23,24).
What are the key properties of 2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-methylamino]ethanol?
2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-methylamino]ethanol has a molecular weight of 417.31 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-methylamino]ethanol is sourced from PubChem (CID 5328358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).