N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

C27H21N7O6S2 — CID 10304227

IUPACN-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
SMILESC#CCOc1nc(-c2ccnc(-c3nc(=S)o[nH]3)c2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIInChI=1S/C27H21N7O6S2/c1-4-13-38-26-22(39-20-8-6-5-7-19(20)37-3)25(34-42(35,36)21-10-9-16(2)15-29-21)30-23(31-26)17-11-12-28-18(14-17)24-32-27(41)40-33-24/h1,5-12,14-15H,13H2,2-3H3,(H,30,31,34)(H,32,33,41)
InChIKeyVVHUUKQWKHDRBQ-UHFFFAOYSA-N
MW603.64 g/mol
LogP4.57
Rot. Bonds10

About N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (PubChem CID 10304227) has the molecular formula C27H21N7O6S2 and a molecular weight of 603.64 g/mol. Its IUPAC name is N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
PubChem CID10304227
Molecular FormulaC27H21N7O6S2
Molecular Weight603.64 g/mol
Exact Mass603.10
IUPAC NameN-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
SMILESC#CCOc1nc(-c2ccnc(-c3nc(=S)o[nH]3)c2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIInChI=1S/C27H21N7O6S2/c1-4-13-38-26-22(39-20-8-6-5-7-19(20)37-3)25(34-42(35,36)21-10-9-16(2)15-29-21)30-23(31-26)17-11-12-28-18(14-17)24-32-27(41)40-33-24/h1,5-12,14-15H,13H2,2-3H3,(H,30,31,34)(H,32,33,41)
InChIKeyVVHUUKQWKHDRBQ-UHFFFAOYSA-N
XLogP4.57
TPSA167.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
The IUPAC name of N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (CID 10304227) is N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.
What is the SMILES notation for N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
The canonical SMILES for N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is C#CCOc1nc(-c2ccnc(-c3nc(=S)o[nH]3)c2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC.
What is the InChIKey of N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
The InChIKey is VVHUUKQWKHDRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7O6S2/c1-4-13-38-26-22(39-20-8-6-5-7-19(20)37-3)25(34-42(35,36)21-10-9-16(2)15-29-21)30-23(31-26)17-11-12-28-18(14-17)24-32-27(41)40-33-24/h1,5-12,14-15H,13H2,2-3H3,(H,30,31,34)(H,32,33,41).
What are the key properties of N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?
N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide has a molecular weight of 603.64 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is sourced from PubChem (CID 10304227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).