6-ethyl-5-[3-(3-isoquinolin-5-yl-5-methoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine

C25H23N5O — CID 71560296

IUPAC6-ethyl-5-[3-(3-isoquinolin-5-yl-5-methoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2cccc3cnccc23)c1
InChIInChI=1S/C25H23N5O/c1-3-23-22(24(26)30-25(27)29-23)9-4-6-16-12-18(14-19(13-16)31-2)20-8-5-7-17-15-28-11-10-21(17)20/h5,7-8,10-15H,3,6H2,1-2H3,(H4,26,27,29,30)
InChIKeyIZQBFFXMDOOSIE-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.02
Rot. Bonds4

About 6-ethyl-5-[3-(3-isoquinolin-5-yl-5-methoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine

6-ethyl-5-[3-(3-isoquinolin-5-yl-5-methoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine (PubChem CID 71560296) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 6-ethyl-5-[3-(3-isoquinolin-5-yl-5-methoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[3-(3-isoquinolin-5-yl-5-methoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
PubChem CID71560296
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name6-ethyl-5-[3-(3-isoquinolin-5-yl-5-methoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2cccc3cnccc23)c1
InChIInChI=1S/C25H23N5O/c1-3-23-22(24(26)30-25(27)29-23)9-4-6-16-12-18(14-19(13-16)31-2)20-8-5-7-17-15-28-11-10-21(17)20/h5,7-8,10-15H,3,6H2,1-2H3,(H4,26,27,29,30)
InChIKeyIZQBFFXMDOOSIE-UHFFFAOYSA-N
XLogP4.02
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
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 6-ethyl-5-[3-(3-isoquinolin-5-yl-5-methoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[3-(3-isoquinolin-5-yl-5-methoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine (CID 71560296) is 6-ethyl-5-[3-(3-isoquinolin-5-yl-5-methoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[3-(3-isoquinolin-5-yl-5-methoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[3-(3-isoquinolin-5-yl-5-methoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2cccc3cnccc23)c1.
What is the InChIKey of 6-ethyl-5-[3-(3-isoquinolin-5-yl-5-methoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
The InChIKey is IZQBFFXMDOOSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-3-23-22(24(26)30-25(27)29-23)9-4-6-16-12-18(14-19(13-16)31-2)20-8-5-7-17-15-28-11-10-21(17)20/h5,7-8,10-15H,3,6H2,1-2H3,(H4,26,27,29,30).
What are the key properties of 6-ethyl-5-[3-(3-isoquinolin-5-yl-5-methoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine?
6-ethyl-5-[3-(3-isoquinolin-5-yl-5-methoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine has a molecular weight of 409.49 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[3-(3-isoquinolin-5-yl-5-methoxyphenyl)prop-1-ynyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 71560296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).