2-[5-(2-methoxyphenoxy)-6-[(4-propan-2-ylphenyl)sulfamoylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol

C27H29N5O6S — CID 10302811

IUPAC2-[5-(2-methoxyphenoxy)-6-[(4-propan-2-ylphenyl)sulfamoylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)Nc2ccc(C(C)C)cc2)nc(-c2ccncc2)nc1OCCO
InChIInChI=1S/C27H29N5O6S/c1-18(2)19-8-10-21(11-9-19)31-39(34,35)32-26-24(38-23-7-5-4-6-22(23)36-3)27(37-17-16-33)30-25(29-26)20-12-14-28-15-13-20/h4-15,18,31,33H,16-17H2,1-3H3,(H,29,30,32)
InChIKeyNNMYSWDMFGDXOF-UHFFFAOYSA-N
MW551.63 g/mol
LogP4.60
Rot. Bonds12

About 2-[5-(2-methoxyphenoxy)-6-[(4-propan-2-ylphenyl)sulfamoylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol

2-[5-(2-methoxyphenoxy)-6-[(4-propan-2-ylphenyl)sulfamoylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol (PubChem CID 10302811) has the molecular formula C27H29N5O6S and a molecular weight of 551.63 g/mol. Its IUPAC name is 2-[5-(2-methoxyphenoxy)-6-[(4-propan-2-ylphenyl)sulfamoylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[5-(2-methoxyphenoxy)-6-[(4-propan-2-ylphenyl)sulfamoylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol
PubChem CID10302811
Molecular FormulaC27H29N5O6S
Molecular Weight551.63 g/mol
Exact Mass551.18
IUPAC Name2-[5-(2-methoxyphenoxy)-6-[(4-propan-2-ylphenyl)sulfamoylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)Nc2ccc(C(C)C)cc2)nc(-c2ccncc2)nc1OCCO
InChIInChI=1S/C27H29N5O6S/c1-18(2)19-8-10-21(11-9-19)31-39(34,35)32-26-24(38-23-7-5-4-6-22(23)36-3)27(37-17-16-33)30-25(29-26)20-12-14-28-15-13-20/h4-15,18,31,33H,16-17H2,1-3H3,(H,29,30,32)
InChIKeyNNMYSWDMFGDXOF-UHFFFAOYSA-N
XLogP4.60
TPSA144.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methoxyphenoxy)-6-[(4-propan-2-ylphenyl)sulfamoylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol?
The IUPAC name of 2-[5-(2-methoxyphenoxy)-6-[(4-propan-2-ylphenyl)sulfamoylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol (CID 10302811) is 2-[5-(2-methoxyphenoxy)-6-[(4-propan-2-ylphenyl)sulfamoylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol.
What is the SMILES notation for 2-[5-(2-methoxyphenoxy)-6-[(4-propan-2-ylphenyl)sulfamoylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol?
The canonical SMILES for 2-[5-(2-methoxyphenoxy)-6-[(4-propan-2-ylphenyl)sulfamoylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol is COc1ccccc1Oc1c(NS(=O)(=O)Nc2ccc(C(C)C)cc2)nc(-c2ccncc2)nc1OCCO.
What is the InChIKey of 2-[5-(2-methoxyphenoxy)-6-[(4-propan-2-ylphenyl)sulfamoylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol?
The InChIKey is NNMYSWDMFGDXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O6S/c1-18(2)19-8-10-21(11-9-19)31-39(34,35)32-26-24(38-23-7-5-4-6-22(23)36-3)27(37-17-16-33)30-25(29-26)20-12-14-28-15-13-20/h4-15,18,31,33H,16-17H2,1-3H3,(H,29,30,32).
What are the key properties of 2-[5-(2-methoxyphenoxy)-6-[(4-propan-2-ylphenyl)sulfamoylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol?
2-[5-(2-methoxyphenoxy)-6-[(4-propan-2-ylphenyl)sulfamoylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol has a molecular weight of 551.63 g/mol, XLogP of 4.60, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methoxyphenoxy)-6-[(4-propan-2-ylphenyl)sulfamoylamino]-2-pyridin-4-ylpyrimidin-4-yl]oxyethanol is sourced from PubChem (CID 10302811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).