N-(2-methylsulfonylpyrimidin-4-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;2-phenylethanamine;2-N-(2-phenylethyl)-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine

C47H44N16O2S — CID 157464988

IUPACN-(2-methylsulfonylpyrimidin-4-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;2-phenylethanamine;2-N-(2-phenylethyl)-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1nccc(Nc2nc(-c3ccccc3)cc3ncnn23)n1.NCCc1ccccc1.c1ccc(CCNc2nccc(Nc3nc(-c4ccccc4)cc4ncnn34)n2)cc1
InChIInChI=1S/C23H20N8.C16H13N7O2S.C8H11N/c1-3-7-17(8-4-1)11-13-24-22-25-14-12-20(29-22)30-23-28-19(18-9-5-2-6-10-18)15-21-26-16-27-31(21)23;1-26(24,25)16-17-8-7-13(22-16)21-15-20-12(11-5-3-2-4-6-11)9-14-18-10-19-23(14)15;9-7-6-8-4-2-1-3-5-8/h1-10,12,14-16H,11,13H2,(H2,24,25,28,29,30);2-10H,1H3,(H,17,20,21,22);1-5H,6-7,9H2
InChIKeyBUJCYEHGNNSNML-UHFFFAOYSA-N
MW897.05 g/mol
LogP6.90
Rot. Bonds13

About N-(2-methylsulfonylpyrimidin-4-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;2-phenylethanamine;2-N-(2-phenylethyl)-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine

N-(2-methylsulfonylpyrimidin-4-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;2-phenylethanamine;2-N-(2-phenylethyl)-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine (PubChem CID 157464988) has the molecular formula C47H44N16O2S and a molecular weight of 897.05 g/mol. Its IUPAC name is N-(2-methylsulfonylpyrimidin-4-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;2-phenylethanamine;2-N-(2-phenylethyl)-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound NameN-(2-methylsulfonylpyrimidin-4-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;2-phenylethanamine;2-N-(2-phenylethyl)-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine
PubChem CID157464988
Molecular FormulaC47H44N16O2S
Molecular Weight897.05 g/mol
Exact Mass896.36
IUPAC NameN-(2-methylsulfonylpyrimidin-4-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;2-phenylethanamine;2-N-(2-phenylethyl)-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1nccc(Nc2nc(-c3ccccc3)cc3ncnn23)n1.NCCc1ccccc1.c1ccc(CCNc2nccc(Nc3nc(-c4ccccc4)cc4ncnn34)n2)cc1
InChIInChI=1S/C23H20N8.C16H13N7O2S.C8H11N/c1-3-7-17(8-4-1)11-13-24-22-25-14-12-20(29-22)30-23-28-19(18-9-5-2-6-10-18)15-21-26-16-27-31(21)23;1-26(24,25)16-17-8-7-13(22-16)21-15-20-12(11-5-3-2-4-6-11)9-14-18-10-19-23(14)15;9-7-6-8-4-2-1-3-5-8/h1-10,12,14-16H,11,13H2,(H2,24,25,28,29,30);2-10H,1H3,(H,17,20,21,22);1-5H,6-7,9H2
InChIKeyBUJCYEHGNNSNML-UHFFFAOYSA-N
XLogP6.90
TPSA233.97 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.05
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze N-(2-methylsulfonylpyrimidin-4-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;2-phenylethanamine;2-N-(2-phenylethyl)-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonylpyrimidin-4-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;2-phenylethanamine;2-N-(2-phenylethyl)-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine?
The IUPAC name of N-(2-methylsulfonylpyrimidin-4-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;2-phenylethanamine;2-N-(2-phenylethyl)-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine (CID 157464988) is N-(2-methylsulfonylpyrimidin-4-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;2-phenylethanamine;2-N-(2-phenylethyl)-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for N-(2-methylsulfonylpyrimidin-4-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;2-phenylethanamine;2-N-(2-phenylethyl)-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine?
The canonical SMILES for N-(2-methylsulfonylpyrimidin-4-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;2-phenylethanamine;2-N-(2-phenylethyl)-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine is CS(=O)(=O)c1nccc(Nc2nc(-c3ccccc3)cc3ncnn23)n1.NCCc1ccccc1.c1ccc(CCNc2nccc(Nc3nc(-c4ccccc4)cc4ncnn34)n2)cc1.
What is the InChIKey of N-(2-methylsulfonylpyrimidin-4-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;2-phenylethanamine;2-N-(2-phenylethyl)-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine?
The InChIKey is BUJCYEHGNNSNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8.C16H13N7O2S.C8H11N/c1-3-7-17(8-4-1)11-13-24-22-25-14-12-20(29-22)30-23-28-19(18-9-5-2-6-10-18)15-21-26-16-27-31(21)23;1-26(24,25)16-17-8-7-13(22-16)21-15-20-12(11-5-3-2-4-6-11)9-14-18-10-19-23(14)15;9-7-6-8-4-2-1-3-5-8/h1-10,12,14-16H,11,13H2,(H2,24,25,28,29,30);2-10H,1H3,(H,17,20,21,22);1-5H,6-7,9H2.
What are the key properties of N-(2-methylsulfonylpyrimidin-4-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;2-phenylethanamine;2-N-(2-phenylethyl)-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine?
N-(2-methylsulfonylpyrimidin-4-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;2-phenylethanamine;2-N-(2-phenylethyl)-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine has a molecular weight of 897.05 g/mol, XLogP of 6.90, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylpyrimidin-4-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;2-phenylethanamine;2-N-(2-phenylethyl)-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 157464988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).