1-[4-[1-[4-(ethenylsulfonylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea

C25H26N8O4S — CID 58491722

IUPAC1-[4-[1-[4-(ethenylsulfonylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
SMILESC=CS(=O)(=O)Nc1ccc(-n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC)cc4)nc32)cc1
InChIInChI=1S/C25H26N8O4S/c1-3-38(35,36)31-19-8-10-20(11-9-19)33-24-21(16-27-33)23(32-12-14-37-15-13-32)29-22(30-24)17-4-6-18(7-5-17)28-25(34)26-2/h3-11,16,31H,1,12-15H2,2H3,(H2,26,28,34)
InChIKeyCIOPBHWGAJSAGD-UHFFFAOYSA-N
MW534.60 g/mol
LogP2.96
Rot. Bonds7

About 1-[4-[1-[4-(ethenylsulfonylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea

1-[4-[1-[4-(ethenylsulfonylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (PubChem CID 58491722) has the molecular formula C25H26N8O4S and a molecular weight of 534.60 g/mol. Its IUPAC name is 1-[4-[1-[4-(ethenylsulfonylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[1-[4-(ethenylsulfonylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
PubChem CID58491722
Molecular FormulaC25H26N8O4S
Molecular Weight534.60 g/mol
Exact Mass534.18
IUPAC Name1-[4-[1-[4-(ethenylsulfonylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
SMILESC=CS(=O)(=O)Nc1ccc(-n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC)cc4)nc32)cc1
InChIInChI=1S/C25H26N8O4S/c1-3-38(35,36)31-19-8-10-20(11-9-19)33-24-21(16-27-33)23(32-12-14-37-15-13-32)29-22(30-24)17-4-6-18(7-5-17)28-25(34)26-2/h3-11,16,31H,1,12-15H2,2H3,(H2,26,28,34)
InChIKeyCIOPBHWGAJSAGD-UHFFFAOYSA-N
XLogP2.96
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[4-(ethenylsulfonylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[1-[4-(ethenylsulfonylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (CID 58491722) is 1-[4-[1-[4-(ethenylsulfonylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[1-[4-(ethenylsulfonylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[1-[4-(ethenylsulfonylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is C=CS(=O)(=O)Nc1ccc(-n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC)cc4)nc32)cc1.
What is the InChIKey of 1-[4-[1-[4-(ethenylsulfonylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
The InChIKey is CIOPBHWGAJSAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O4S/c1-3-38(35,36)31-19-8-10-20(11-9-19)33-24-21(16-27-33)23(32-12-14-37-15-13-32)29-22(30-24)17-4-6-18(7-5-17)28-25(34)26-2/h3-11,16,31H,1,12-15H2,2H3,(H2,26,28,34).
What are the key properties of 1-[4-[1-[4-(ethenylsulfonylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
1-[4-[1-[4-(ethenylsulfonylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea has a molecular weight of 534.60 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[4-(ethenylsulfonylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is sourced from PubChem (CID 58491722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).