N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

C30H32N6O6S — CID 10304244

IUPACN-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(C)nc1OCC#CCOc1nc(C)cc(C)n1
InChIInChI=1S/C30H32N6O6S/c1-19(2)23-13-14-26(31-18-23)43(37,38)36-28-27(42-25-12-8-7-11-24(25)39-6)29(35-22(5)34-28)40-15-9-10-16-41-30-32-20(3)17-21(4)33-30/h7-8,11-14,17-19H,15-16H2,1-6H3,(H,34,35,36)
InChIKeyXWCAAXKBSQIGQJ-UHFFFAOYSA-N
MW604.69 g/mol
LogP4.77
Rot. Bonds11

About N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (PubChem CID 10304244) has the molecular formula C30H32N6O6S and a molecular weight of 604.69 g/mol. Its IUPAC name is N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
PubChem CID10304244
Molecular FormulaC30H32N6O6S
Molecular Weight604.69 g/mol
Exact Mass604.21
IUPAC NameN-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(C)nc1OCC#CCOc1nc(C)cc(C)n1
InChIInChI=1S/C30H32N6O6S/c1-19(2)23-13-14-26(31-18-23)43(37,38)36-28-27(42-25-12-8-7-11-24(25)39-6)29(35-22(5)34-28)40-15-9-10-16-41-30-32-20(3)17-21(4)33-30/h7-8,11-14,17-19H,15-16H2,1-6H3,(H,34,35,36)
InChIKeyXWCAAXKBSQIGQJ-UHFFFAOYSA-N
XLogP4.77
TPSA147.54 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?
The IUPAC name of N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (CID 10304244) is N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.
What is the SMILES notation for N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?
The canonical SMILES for N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(C)nc1OCC#CCOc1nc(C)cc(C)n1.
What is the InChIKey of N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?
The InChIKey is XWCAAXKBSQIGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O6S/c1-19(2)23-13-14-26(31-18-23)43(37,38)36-28-27(42-25-12-8-7-11-24(25)39-6)29(35-22(5)34-28)40-15-9-10-16-41-30-32-20(3)17-21(4)33-30/h7-8,11-14,17-19H,15-16H2,1-6H3,(H,34,35,36).
What are the key properties of N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?
N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide has a molecular weight of 604.69 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is sourced from PubChem (CID 10304244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).