1-methyl-3-[4-[1-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea

C23H30N8O4S — CID 54674642

IUPAC1-methyl-3-[4-[1-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C23H30N8O4S/c1-24-23(32)26-17-5-3-16(4-6-17)20-19-15-25-31(18-7-9-30(10-8-18)36(2,33)34)21(19)28-22(27-20)29-11-13-35-14-12-29/h3-6,15,18H,7-14H2,1-2H3,(H2,24,26,32)
InChIKeyGVJJCHTZDUUPEE-UHFFFAOYSA-N
MW514.61 g/mol
LogP1.68
Rot. Bonds5

About 1-methyl-3-[4-[1-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea

1-methyl-3-[4-[1-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea (PubChem CID 54674642) has the molecular formula C23H30N8O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is 1-methyl-3-[4-[1-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[1-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea
PubChem CID54674642
Molecular FormulaC23H30N8O4S
Molecular Weight514.61 g/mol
Exact Mass514.21
IUPAC Name1-methyl-3-[4-[1-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C23H30N8O4S/c1-24-23(32)26-17-5-3-16(4-6-17)20-19-15-25-31(18-7-9-30(10-8-18)36(2,33)34)21(19)28-22(27-20)29-11-13-35-14-12-29/h3-6,15,18H,7-14H2,1-2H3,(H2,24,26,32)
InChIKeyGVJJCHTZDUUPEE-UHFFFAOYSA-N
XLogP1.68
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[1-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea?
The IUPAC name of 1-methyl-3-[4-[1-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea (CID 54674642) is 1-methyl-3-[4-[1-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[1-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-[1-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea is CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 1-methyl-3-[4-[1-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea?
The InChIKey is GVJJCHTZDUUPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O4S/c1-24-23(32)26-17-5-3-16(4-6-17)20-19-15-25-31(18-7-9-30(10-8-18)36(2,33)34)21(19)28-22(27-20)29-11-13-35-14-12-29/h3-6,15,18H,7-14H2,1-2H3,(H2,24,26,32).
What are the key properties of 1-methyl-3-[4-[1-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea?
1-methyl-3-[4-[1-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea has a molecular weight of 514.61 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[1-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea is sourced from PubChem (CID 54674642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).