4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl pyridine-2-carboxylate

C33H34N6O8S — CID 155519384

IUPAC4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl pyridine-2-carboxylate
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)c1ccccn1
InChIInChI=1S/C33H34N6O8S/c1-23(2)24-13-14-28(35-22-24)48(41,42)38-30-29(47-27-12-5-4-11-26(27)43-3)31(37-33(36-30)39-16-20-44-21-17-39)45-18-8-9-19-46-32(40)25-10-6-7-15-34-25/h4-7,10-15,22-23H,16-21H2,1-3H3,(H,36,37,38)
InChIKeyPBFKMRLPTUCFLU-UHFFFAOYSA-N
MW674.74 g/mol
LogP4.07
Rot. Bonds12

About 4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl pyridine-2-carboxylate

4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl pyridine-2-carboxylate (PubChem CID 155519384) has the molecular formula C33H34N6O8S and a molecular weight of 674.74 g/mol. Its IUPAC name is 4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl pyridine-2-carboxylate.

Molecular Properties

Compound Name4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl pyridine-2-carboxylate
PubChem CID155519384
Molecular FormulaC33H34N6O8S
Molecular Weight674.74 g/mol
Exact Mass674.22
IUPAC Name4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl pyridine-2-carboxylate
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)c1ccccn1
InChIInChI=1S/C33H34N6O8S/c1-23(2)24-13-14-28(35-22-24)48(41,42)38-30-29(47-27-12-5-4-11-26(27)43-3)31(37-33(36-30)39-16-20-44-21-17-39)45-18-8-9-19-46-32(40)25-10-6-7-15-34-25/h4-7,10-15,22-23H,16-21H2,1-3H3,(H,36,37,38)
InChIKeyPBFKMRLPTUCFLU-UHFFFAOYSA-N
XLogP4.07
TPSA164.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.74
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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 4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl pyridine-2-carboxylate?
The IUPAC name of 4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl pyridine-2-carboxylate (CID 155519384) is 4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl pyridine-2-carboxylate.
What is the SMILES notation for 4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl pyridine-2-carboxylate?
The canonical SMILES for 4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl pyridine-2-carboxylate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)c1ccccn1.
What is the InChIKey of 4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl pyridine-2-carboxylate?
The InChIKey is PBFKMRLPTUCFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O8S/c1-23(2)24-13-14-28(35-22-24)48(41,42)38-30-29(47-27-12-5-4-11-26(27)43-3)31(37-33(36-30)39-16-20-44-21-17-39)45-18-8-9-19-46-32(40)25-10-6-7-15-34-25/h4-7,10-15,22-23H,16-21H2,1-3H3,(H,36,37,38).
What are the key properties of 4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl pyridine-2-carboxylate?
4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl pyridine-2-carboxylate has a molecular weight of 674.74 g/mol, XLogP of 4.07, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl pyridine-2-carboxylate is sourced from PubChem (CID 155519384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).