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

C20H25BrN6O2 — CID 5328364

IUPAC2-[3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propyl-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)CCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C20H25BrN6O2/c21-15-3-1-4-16(11-15)26-20-17-12-19(23-13-18(17)24-14-25-20)22-5-2-6-27(7-9-28)8-10-29/h1,3-4,11-14,28-29H,2,5-10H2,(H,22,23)(H,24,25,26)
InChIKeyYQPDGPGZDSDTPY-UHFFFAOYSA-N
MW461.36 g/mol
LogP2.62
Rot. Bonds11

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

2-[3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propyl-(2-hydroxyethyl)amino]ethanol (PubChem CID 5328364) has the molecular formula C20H25BrN6O2 and a molecular weight of 461.36 g/mol. Its IUPAC name is 2-[3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propyl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propyl-(2-hydroxyethyl)amino]ethanol
PubChem CID5328364
Molecular FormulaC20H25BrN6O2
Molecular Weight461.36 g/mol
Exact Mass460.12
IUPAC Name2-[3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propyl-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)CCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C20H25BrN6O2/c21-15-3-1-4-16(11-15)26-20-17-12-19(23-13-18(17)24-14-25-20)22-5-2-6-27(7-9-28)8-10-29/h1,3-4,11-14,28-29H,2,5-10H2,(H,22,23)(H,24,25,26)
InChIKeyYQPDGPGZDSDTPY-UHFFFAOYSA-N
XLogP2.62
TPSA106.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propyl-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propyl-(2-hydroxyethyl)amino]ethanol (CID 5328364) is 2-[3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propyl-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propyl-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propyl-(2-hydroxyethyl)amino]ethanol is OCCN(CCO)CCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of 2-[3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propyl-(2-hydroxyethyl)amino]ethanol?
The InChIKey is YQPDGPGZDSDTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN6O2/c21-15-3-1-4-16(11-15)26-20-17-12-19(23-13-18(17)24-14-25-20)22-5-2-6-27(7-9-28)8-10-29/h1,3-4,11-14,28-29H,2,5-10H2,(H,22,23)(H,24,25,26).
What are the key properties of 2-[3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propyl-(2-hydroxyethyl)amino]ethanol?
2-[3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propyl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 461.36 g/mol, XLogP of 2.62, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]propyl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 5328364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).