5-[3-(3-bromophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine

C24H24BrN5O — CID 10972842

IUPAC5-[3-(3-bromophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
SMILESNc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCCc1cccc(Br)c1
InChIInChI=1S/C24H24BrN5O/c25-20-5-1-3-18(15-20)4-2-6-21-22(28-17-29-24(21)26)9-7-19-8-10-23(27-16-19)30-11-13-31-14-12-30/h1,3,5,8,10,15-17H,2,4,6,11-14H2,(H2,26,28,29)
InChIKeyYNZAYNCLBCHWGK-UHFFFAOYSA-N
MW478.39 g/mol
LogP3.63
Rot. Bonds5

About 5-[3-(3-bromophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine

5-[3-(3-bromophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine (PubChem CID 10972842) has the molecular formula C24H24BrN5O and a molecular weight of 478.39 g/mol. Its IUPAC name is 5-[3-(3-bromophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[3-(3-bromophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
PubChem CID10972842
Molecular FormulaC24H24BrN5O
Molecular Weight478.39 g/mol
Exact Mass477.12
IUPAC Name5-[3-(3-bromophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
SMILESNc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCCc1cccc(Br)c1
InChIInChI=1S/C24H24BrN5O/c25-20-5-1-3-18(15-20)4-2-6-21-22(28-17-29-24(21)26)9-7-19-8-10-23(27-16-19)30-11-13-31-14-12-30/h1,3,5,8,10,15-17H,2,4,6,11-14H2,(H2,26,28,29)
InChIKeyYNZAYNCLBCHWGK-UHFFFAOYSA-N
XLogP3.63
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-bromophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
The IUPAC name of 5-[3-(3-bromophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine (CID 10972842) is 5-[3-(3-bromophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine.
What is the SMILES notation for 5-[3-(3-bromophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
The canonical SMILES for 5-[3-(3-bromophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine is Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCCc1cccc(Br)c1.
What is the InChIKey of 5-[3-(3-bromophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
The InChIKey is YNZAYNCLBCHWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5O/c25-20-5-1-3-18(15-20)4-2-6-21-22(28-17-29-24(21)26)9-7-19-8-10-23(27-16-19)30-11-13-31-14-12-30/h1,3,5,8,10,15-17H,2,4,6,11-14H2,(H2,26,28,29).
What are the key properties of 5-[3-(3-bromophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
5-[3-(3-bromophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine has a molecular weight of 478.39 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-bromophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine is sourced from PubChem (CID 10972842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).