1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea

C26H33N7O4S — CID 5329839

IUPAC1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea
SMILESCN(c1ccc(NC(=O)NCCN2CCOCC2)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1
InChIInChI=1S/C26H33N7O4S/c1-32(23-9-7-22(8-10-23)30-26(34)28-13-14-33-15-17-37-18-16-33)24-11-12-27-25(31-24)29-21-5-3-20(4-6-21)19-38(2,35)36/h3-12H,13-19H2,1-2H3,(H,27,29,31)(H2,28,30,34)
InChIKeyUHEFETJAUKNRQO-UHFFFAOYSA-N
MW539.66 g/mol
LogP2.99
Rot. Bonds10

About 1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea

1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 5329839) has the molecular formula C26H33N7O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is 1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID5329839
Molecular FormulaC26H33N7O4S
Molecular Weight539.66 g/mol
Exact Mass539.23
IUPAC Name1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea
SMILESCN(c1ccc(NC(=O)NCCN2CCOCC2)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1
InChIInChI=1S/C26H33N7O4S/c1-32(23-9-7-22(8-10-23)30-26(34)28-13-14-33-15-17-37-18-16-33)24-11-12-27-25(31-24)29-21-5-3-20(4-6-21)19-38(2,35)36/h3-12H,13-19H2,1-2H3,(H,27,29,31)(H2,28,30,34)
InChIKeyUHEFETJAUKNRQO-UHFFFAOYSA-N
XLogP2.99
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea (CID 5329839) is 1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea is CN(c1ccc(NC(=O)NCCN2CCOCC2)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1.
What is the InChIKey of 1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is UHEFETJAUKNRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O4S/c1-32(23-9-7-22(8-10-23)30-26(34)28-13-14-33-15-17-37-18-16-33)24-11-12-27-25(31-24)29-21-5-3-20(4-6-21)19-38(2,35)36/h3-12H,13-19H2,1-2H3,(H,27,29,31)(H2,28,30,34).
What are the key properties of 1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea?
1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 539.66 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 5329839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).