2-N-[4-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)phenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine

C29H23N9S — CID 45113252

IUPAC2-N-[4-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)phenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(-c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)cc(-c2cccs2)n1
InChIInChI=1S/C29H23N9S/c30-26-34-23(18-24(35-26)25-12-7-17-39-25)19-13-15-22(16-14-19)33-29-37-27(31-20-8-3-1-4-9-20)36-28(38-29)32-21-10-5-2-6-11-21/h1-18H,(H2,30,34,35)(H3,31,32,33,36,37,38)
InChIKeyJFCPWNQCDWZFIW-UHFFFAOYSA-N
MW529.63 g/mol
LogP6.87
Rot. Bonds8

About 2-N-[4-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)phenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine

2-N-[4-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)phenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 45113252) has the molecular formula C29H23N9S and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-N-[4-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)phenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[4-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)phenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID45113252
Molecular FormulaC29H23N9S
Molecular Weight529.63 g/mol
Exact Mass529.18
IUPAC Name2-N-[4-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)phenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(-c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)cc(-c2cccs2)n1
InChIInChI=1S/C29H23N9S/c30-26-34-23(18-24(35-26)25-12-7-17-39-25)19-13-15-22(16-14-19)33-29-37-27(31-20-8-3-1-4-9-20)36-28(38-29)32-21-10-5-2-6-11-21/h1-18H,(H2,30,34,35)(H3,31,32,33,36,37,38)
InChIKeyJFCPWNQCDWZFIW-UHFFFAOYSA-N
XLogP6.87
TPSA126.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 56.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)phenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[4-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)phenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine (CID 45113252) is 2-N-[4-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)phenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[4-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)phenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[4-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)phenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is Nc1nc(-c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)cc(-c2cccs2)n1.
What is the InChIKey of 2-N-[4-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)phenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is JFCPWNQCDWZFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N9S/c30-26-34-23(18-24(35-26)25-12-7-17-39-25)19-13-15-22(16-14-19)33-29-37-27(31-20-8-3-1-4-9-20)36-28(38-29)32-21-10-5-2-6-11-21/h1-18H,(H2,30,34,35)(H3,31,32,33,36,37,38).
What are the key properties of 2-N-[4-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)phenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
2-N-[4-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)phenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 529.63 g/mol, XLogP of 6.87, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(2-amino-6-thiophen-2-ylpyrimidin-4-yl)phenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 45113252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).