ethyl 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C31H36N8O4 — CID 69269582

IUPACethyl 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2ncc3c(N4CCOC[C@H]4C)nc(-c4ccc(NC(=O)Nc5ccccc5)cc4)nc32)CC1
InChIInChI=1S/C31H36N8O4/c1-3-43-31(41)37-15-13-25(14-16-37)39-29-26(19-32-39)28(38-17-18-42-20-21(38)2)35-27(36-29)22-9-11-24(12-10-22)34-30(40)33-23-7-5-4-6-8-23/h4-12,19,21,25H,3,13-18,20H2,1-2H3,(H2,33,34,40)/t21-/m1/s1
InChIKeyDXAWTJJMCRGUGZ-OAQYLSRUSA-N
MW584.68 g/mol
LogP5.16
Rot. Bonds6

About ethyl 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

ethyl 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 69269582) has the molecular formula C31H36N8O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is ethyl 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID69269582
Molecular FormulaC31H36N8O4
Molecular Weight584.68 g/mol
Exact Mass584.29
IUPAC Nameethyl 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2ncc3c(N4CCOC[C@H]4C)nc(-c4ccc(NC(=O)Nc5ccccc5)cc4)nc32)CC1
InChIInChI=1S/C31H36N8O4/c1-3-43-31(41)37-15-13-25(14-16-37)39-29-26(19-32-39)28(38-17-18-42-20-21(38)2)35-27(36-29)22-9-11-24(12-10-22)34-30(40)33-23-7-5-4-6-8-23/h4-12,19,21,25H,3,13-18,20H2,1-2H3,(H2,33,34,40)/t21-/m1/s1
InChIKeyDXAWTJJMCRGUGZ-OAQYLSRUSA-N
XLogP5.16
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 68866377
phenyl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68866548
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethoxyurea
CID 25196220
1-[4-[4-[(3R)-3-methylmorpholin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea
CID 141218881
propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44605249
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
ethyl 2-[4-(ethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 75252048
ethyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 46913172
ethyl 4-[6-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 25262466
methyl 4-[6-[4-[[4-[(dimethylamino)methyl]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 57424627
propan-2-yl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44605426
[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68865060

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 69269582) is ethyl 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2ncc3c(N4CCOC[C@H]4C)nc(-c4ccc(NC(=O)Nc5ccccc5)cc4)nc32)CC1.
What is the InChIKey of ethyl 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is DXAWTJJMCRGUGZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H36N8O4/c1-3-43-31(41)37-15-13-25(14-16-37)39-29-26(19-32-39)28(38-17-18-42-20-21(38)2)35-27(36-29)22-9-11-24(12-10-22)34-30(40)33-23-7-5-4-6-8-23/h4-12,19,21,25H,3,13-18,20H2,1-2H3,(H2,33,34,40)/t21-/m1/s1.
What are the key properties of ethyl 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 584.68 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 69269582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).