1-pyridin-2-yl-1-pyridin-2-ylsulfonyl-N-[(4-pyrimidin-2-ylphenyl)methyl]methanamine

C22H19N5O2S — CID 152546214

IUPAC1-pyridin-2-yl-1-pyridin-2-ylsulfonyl-N-[(4-pyrimidin-2-ylphenyl)methyl]methanamine
SMILESO=S(=O)(c1ccccn1)C(NCc1ccc(-c2ncccn2)cc1)c1ccccn1
InChIInChI=1S/C22H19N5O2S/c28-30(29,20-7-2-4-13-24-20)22(19-6-1-3-12-23-19)27-16-17-8-10-18(11-9-17)21-25-14-5-15-26-21/h1-15,22,27H,16H2
InChIKeyYMNPTIWTYORFEZ-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.20
Rot. Bonds7

About 1-pyridin-2-yl-1-pyridin-2-ylsulfonyl-N-[(4-pyrimidin-2-ylphenyl)methyl]methanamine

1-pyridin-2-yl-1-pyridin-2-ylsulfonyl-N-[(4-pyrimidin-2-ylphenyl)methyl]methanamine (PubChem CID 152546214) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-pyridin-2-yl-1-pyridin-2-ylsulfonyl-N-[(4-pyrimidin-2-ylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-pyridin-2-yl-1-pyridin-2-ylsulfonyl-N-[(4-pyrimidin-2-ylphenyl)methyl]methanamine
PubChem CID152546214
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name1-pyridin-2-yl-1-pyridin-2-ylsulfonyl-N-[(4-pyrimidin-2-ylphenyl)methyl]methanamine
SMILESO=S(=O)(c1ccccn1)C(NCc1ccc(-c2ncccn2)cc1)c1ccccn1
InChIInChI=1S/C22H19N5O2S/c28-30(29,20-7-2-4-13-24-20)22(19-6-1-3-12-23-19)27-16-17-8-10-18(11-9-17)21-25-14-5-15-26-21/h1-15,22,27H,16H2
InChIKeyYMNPTIWTYORFEZ-UHFFFAOYSA-N
XLogP3.20
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-1-pyridin-2-ylsulfonyl-N-[(4-pyrimidin-2-ylphenyl)methyl]methanamine?
The IUPAC name of 1-pyridin-2-yl-1-pyridin-2-ylsulfonyl-N-[(4-pyrimidin-2-ylphenyl)methyl]methanamine (CID 152546214) is 1-pyridin-2-yl-1-pyridin-2-ylsulfonyl-N-[(4-pyrimidin-2-ylphenyl)methyl]methanamine.
What is the SMILES notation for 1-pyridin-2-yl-1-pyridin-2-ylsulfonyl-N-[(4-pyrimidin-2-ylphenyl)methyl]methanamine?
The canonical SMILES for 1-pyridin-2-yl-1-pyridin-2-ylsulfonyl-N-[(4-pyrimidin-2-ylphenyl)methyl]methanamine is O=S(=O)(c1ccccn1)C(NCc1ccc(-c2ncccn2)cc1)c1ccccn1.
What is the InChIKey of 1-pyridin-2-yl-1-pyridin-2-ylsulfonyl-N-[(4-pyrimidin-2-ylphenyl)methyl]methanamine?
The InChIKey is YMNPTIWTYORFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c28-30(29,20-7-2-4-13-24-20)22(19-6-1-3-12-23-19)27-16-17-8-10-18(11-9-17)21-25-14-5-15-26-21/h1-15,22,27H,16H2.
What are the key properties of 1-pyridin-2-yl-1-pyridin-2-ylsulfonyl-N-[(4-pyrimidin-2-ylphenyl)methyl]methanamine?
1-pyridin-2-yl-1-pyridin-2-ylsulfonyl-N-[(4-pyrimidin-2-ylphenyl)methyl]methanamine has a molecular weight of 417.49 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-1-pyridin-2-ylsulfonyl-N-[(4-pyrimidin-2-ylphenyl)methyl]methanamine is sourced from PubChem (CID 152546214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).