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

C24H30N8O4S — CID 58491949

IUPAC1-[4-[1-(1-ethenylsulfonylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
SMILESC=CS(=O)(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC)cc4)nc32)CC1
InChIInChI=1S/C24H30N8O4S/c1-3-37(34,35)31-10-8-19(9-11-31)32-23-20(16-26-32)22(30-12-14-36-15-13-30)28-21(29-23)17-4-6-18(7-5-17)27-24(33)25-2/h3-7,16,19H,1,8-15H2,2H3,(H2,25,27,33)
InChIKeyNMOWBKUVVROAER-UHFFFAOYSA-N
MW526.62 g/mol
LogP2.19
Rot. Bonds6

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

1-[4-[1-(1-ethenylsulfonylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (PubChem CID 58491949) has the molecular formula C24H30N8O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is 1-[4-[1-(1-ethenylsulfonylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[1-(1-ethenylsulfonylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
PubChem CID58491949
Molecular FormulaC24H30N8O4S
Molecular Weight526.62 g/mol
Exact Mass526.21
IUPAC Name1-[4-[1-(1-ethenylsulfonylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
SMILESC=CS(=O)(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC)cc4)nc32)CC1
InChIInChI=1S/C24H30N8O4S/c1-3-37(34,35)31-10-8-19(9-11-31)32-23-20(16-26-32)22(30-12-14-36-15-13-30)28-21(29-23)17-4-6-18(7-5-17)27-24(33)25-2/h3-7,16,19H,1,8-15H2,2H3,(H2,25,27,33)
InChIKeyNMOWBKUVVROAER-UHFFFAOYSA-N
XLogP2.19
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-methyl-3-[4-[4-morpholin-4-yl-1-(thian-4-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68865284
propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44605249
2-[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]propanoic acid
CID 69274018
1-methyl-3-[4-[4-morpholin-4-yl-1-[(3S)-piperidin-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68867726
phenyl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68866548
1-methyl-3-[4-[4-morpholin-4-yl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68866595
1-[4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 25260914
N-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 69272280
propan-2-yl 4-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68869445
1-ethyl-3-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]urea
CID 68865414
1-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-pyridin-4-ylurea
CID 69270964
1-cyclopropyl-3-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]urea
CID 68865995

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(1-ethenylsulfonylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[1-(1-ethenylsulfonylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (CID 58491949) is 1-[4-[1-(1-ethenylsulfonylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[1-(1-ethenylsulfonylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[1-(1-ethenylsulfonylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is C=CS(=O)(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC)cc4)nc32)CC1.
What is the InChIKey of 1-[4-[1-(1-ethenylsulfonylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
The InChIKey is NMOWBKUVVROAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O4S/c1-3-37(34,35)31-10-8-19(9-11-31)32-23-20(16-26-32)22(30-12-14-36-15-13-30)28-21(29-23)17-4-6-18(7-5-17)27-24(33)25-2/h3-7,16,19H,1,8-15H2,2H3,(H2,25,27,33).
What are the key properties of 1-[4-[1-(1-ethenylsulfonylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
1-[4-[1-(1-ethenylsulfonylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea has a molecular weight of 526.62 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(1-ethenylsulfonylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is sourced from PubChem (CID 58491949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).