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

C22H27N7O3 — CID 46206016

IUPAC1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCOCC2)cc1
InChIInChI=1S/C22H27N7O3/c1-23-22(30)25-16-4-2-15(3-5-16)19-18-14-24-29(17-6-10-31-11-7-17)20(18)27-21(26-19)28-8-12-32-13-9-28/h2-5,14,17H,6-13H2,1H3,(H2,23,25,30)
InChIKeyMXPRZJWKEJGHJF-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.43
Rot. Bonds4

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

1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea (PubChem CID 46206016) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea
PubChem CID46206016
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCOCC2)cc1
InChIInChI=1S/C22H27N7O3/c1-23-22(30)25-16-4-2-15(3-5-16)19-18-14-24-29(17-6-10-31-11-7-17)20(18)27-21(26-19)28-8-12-32-13-9-28/h2-5,14,17H,6-13H2,1H3,(H2,23,25,30)
InChIKeyMXPRZJWKEJGHJF-UHFFFAOYSA-N
XLogP2.43
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea with MolForge

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Related Compounds

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Apy0201
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Jnj-42396302
CID 51352628
Urea, N-[4-(4-methyl-1-piperazinyl)phenyl]-N'-[4-[4-(8-oxa-3-azabicyclo[3.2.1]oct-3-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-
CID 45488079
Bay-41-8543
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mTOR inhibitor WYE-28
CID 24936050
1-(4-(1-(1,4-Dioxaspiro(4.5)decan-8-yl)-4-(8-oxa-3-azabicyclo(3.2.1)octan-3-yl)pyrazolo(3,4-d)pyrimidin-6-yl)phenyl)-3-methylurea
CID 25260757
1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 18
CID 25261231
Pyrazolo pyrimidine, 13
CID 44233160
Pyrazolo pyrimidine, 20
CID 44233388
Pyrazolo pyrimidine, 21
CID 44233389

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea?
The IUPAC name of 1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea (CID 46206016) is 1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea is CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCOCC2)cc1.
What is the InChIKey of 1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea?
The InChIKey is MXPRZJWKEJGHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-23-22(30)25-16-4-2-15(3-5-16)19-18-14-24-29(17-6-10-31-11-7-17)20(18)27-21(26-19)28-8-12-32-13-9-28/h2-5,14,17H,6-13H2,1H3,(H2,23,25,30).
What are the key properties of 1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea?
1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea has a molecular weight of 437.50 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[6-morpholin-4-yl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea is sourced from PubChem (CID 46206016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).