ethyl 4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxylate

C26H33N7O4 — CID 67470085

IUPACethyl 4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2[nH]nc3nc(N4CCOCC4)nc(-c4ccc(NC(=O)NC)cc4)c23)CC1
InChIInChI=1S/C26H33N7O4/c1-3-37-24(34)18-6-4-17(5-7-18)22-20-21(16-8-10-19(11-9-16)28-26(35)27-2)29-25(30-23(20)32-31-22)33-12-14-36-15-13-33/h8-11,17-18H,3-7,12-15H2,1-2H3,(H2,27,28,35)(H,29,30,31,32)
InChIKeyWTXCMQMCRVRGHP-UHFFFAOYSA-N
MW507.60 g/mol
LogP3.44
Rot. Bonds6

About ethyl 4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxylate

ethyl 4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxylate (PubChem CID 67470085) has the molecular formula C26H33N7O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is ethyl 4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxylate
PubChem CID67470085
Molecular FormulaC26H33N7O4
Molecular Weight507.60 g/mol
Exact Mass507.26
IUPAC Nameethyl 4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2[nH]nc3nc(N4CCOCC4)nc(-c4ccc(NC(=O)NC)cc4)c23)CC1
InChIInChI=1S/C26H33N7O4/c1-3-37-24(34)18-6-4-17(5-7-18)22-20-21(16-8-10-19(11-9-16)28-26(35)27-2)29-25(30-23(20)32-31-22)33-12-14-36-15-13-33/h8-11,17-18H,3-7,12-15H2,1-2H3,(H2,27,28,35)(H,29,30,31,32)
InChIKeyWTXCMQMCRVRGHP-UHFFFAOYSA-N
XLogP3.44
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[3-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea
CID 67469991
methyl N-[4-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride
CID 67454515
1-methyl-3-[4-(6-morpholin-4-yl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea
CID 67470088
7-[6-morpholin-4-yl-3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]quinazolin-2-amine
CID 67458073
4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
CID 66585526
[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 67004771
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-ethylurea
CID 44514481
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2511135
1-[4-(8-bromo-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-4-yl)phenyl]-3-ethylurea
CID 141391981
2-(diethylamino)ethyl 4-[[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoate
CID 67029326
ethyl 1-[4-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidine-4-carboxylate
CID 118152930
1-[2-(methylamino)ethyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yloxy)-1,3,5-triazin-2-yl]phenyl]urea
CID 44516005

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxylate (CID 67470085) is ethyl 4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2[nH]nc3nc(N4CCOCC4)nc(-c4ccc(NC(=O)NC)cc4)c23)CC1.
What is the InChIKey of ethyl 4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxylate?
The InChIKey is WTXCMQMCRVRGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O4/c1-3-37-24(34)18-6-4-17(5-7-18)22-20-21(16-8-10-19(11-9-16)28-26(35)27-2)29-25(30-23(20)32-31-22)33-12-14-36-15-13-33/h8-11,17-18H,3-7,12-15H2,1-2H3,(H2,27,28,35)(H,29,30,31,32).
What are the key properties of ethyl 4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxylate?
ethyl 4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxylate has a molecular weight of 507.60 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 67470085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).