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

C19H23BrN6O2 — CID 5328363

IUPAC2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C19H23BrN6O2/c20-14-2-1-3-15(10-14)25-19-16-11-18(22-12-17(16)23-13-24-19)21-4-5-26(6-8-27)7-9-28/h1-3,10-13,27-28H,4-9H2,(H,21,22)(H,23,24,25)
InChIKeyHESSFGACSQOVPK-UHFFFAOYSA-N
MW447.34 g/mol
LogP2.23
Rot. Bonds10

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

2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-(2-hydroxyethyl)amino]ethanol (PubChem CID 5328363) has the molecular formula C19H23BrN6O2 and a molecular weight of 447.34 g/mol. Its IUPAC name is 2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-(2-hydroxyethyl)amino]ethanol
PubChem CID5328363
Molecular FormulaC19H23BrN6O2
Molecular Weight447.34 g/mol
Exact Mass446.11
IUPAC Name2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C19H23BrN6O2/c20-14-2-1-3-15(10-14)25-19-16-11-18(22-12-17(16)23-13-24-19)21-4-5-26(6-8-27)7-9-28/h1-3,10-13,27-28H,4-9H2,(H,21,22)(H,23,24,25)
InChIKeyHESSFGACSQOVPK-UHFFFAOYSA-N
XLogP2.23
TPSA106.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-(2-hydroxyethyl)amino]ethanol (CID 5328363) is 2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-(2-hydroxyethyl)amino]ethanol is OCCN(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-(2-hydroxyethyl)amino]ethanol?
The InChIKey is HESSFGACSQOVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN6O2/c20-14-2-1-3-15(10-14)25-19-16-11-18(22-12-17(16)23-13-24-19)21-4-5-26(6-8-27)7-9-28/h1-3,10-13,27-28H,4-9H2,(H,21,22)(H,23,24,25).
What are the key properties of 2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-(2-hydroxyethyl)amino]ethanol?
2-[2-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]ethyl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 447.34 g/mol, XLogP of 2.23, 10 rotatable bonds, 4 hydrogen bond donors, and 8 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-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 5328363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).