1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide

C23H25ClN8O3S — CID 155418710

IUPAC1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide
SMILESCOc1cccc(-c2nnc(NS(=O)C(C)C(OC)c3ncc(Cl)cn3)n2CCc2ccccn2)n1
InChIInChI=1S/C23H25ClN8O3S/c1-15(20(35-3)21-26-13-16(24)14-27-21)36(33)31-23-30-29-22(18-8-6-9-19(28-18)34-2)32(23)12-10-17-7-4-5-11-25-17/h4-9,11,13-15,20H,10,12H2,1-3H3,(H,30,31)
InChIKeyNTJBWPHFGWLONU-UHFFFAOYSA-N
MW529.03 g/mol
LogP3.28
Rot. Bonds11

About 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide

1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide (PubChem CID 155418710) has the molecular formula C23H25ClN8O3S and a molecular weight of 529.03 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide
PubChem CID155418710
Molecular FormulaC23H25ClN8O3S
Molecular Weight529.03 g/mol
Exact Mass528.15
IUPAC Name1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide
SMILESCOc1cccc(-c2nnc(NS(=O)C(C)C(OC)c3ncc(Cl)cn3)n2CCc2ccccn2)n1
InChIInChI=1S/C23H25ClN8O3S/c1-15(20(35-3)21-26-13-16(24)14-27-21)36(33)31-23-30-29-22(18-8-6-9-19(28-18)34-2)32(23)12-10-17-7-4-5-11-25-17/h4-9,11,13-15,20H,10,12H2,1-3H3,(H,30,31)
InChIKeyNTJBWPHFGWLONU-UHFFFAOYSA-N
XLogP3.28
TPSA129.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.03
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide?
The IUPAC name of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide (CID 155418710) is 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide.
What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide?
The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide is COc1cccc(-c2nnc(NS(=O)C(C)C(OC)c3ncc(Cl)cn3)n2CCc2ccccn2)n1.
What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide?
The InChIKey is NTJBWPHFGWLONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN8O3S/c1-15(20(35-3)21-26-13-16(24)14-27-21)36(33)31-23-30-29-22(18-8-6-9-19(28-18)34-2)32(23)12-10-17-7-4-5-11-25-17/h4-9,11,13-15,20H,10,12H2,1-3H3,(H,30,31).
What are the key properties of 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide?
1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide has a molecular weight of 529.03 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]propane-2-sulfinamide is sourced from PubChem (CID 155418710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).