methyl 4-[6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C29H30F2N8O4 — CID 68866692

IUPACmethyl 4-[6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(F)cc5F)cc4)nc32)CC1
InChIInChI=1S/C29H30F2N8O4/c1-42-29(41)38-10-8-21(9-11-38)39-27-22(17-32-39)26(37-12-14-43-15-13-37)35-25(36-27)18-2-5-20(6-3-18)33-28(40)34-24-7-4-19(30)16-23(24)31/h2-7,16-17,21H,8-15H2,1H3,(H2,33,34,40)
InChIKeyONNRJMBCDKZABA-UHFFFAOYSA-N
MW592.61 g/mol
LogP4.66
Rot. Bonds5

About methyl 4-[6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

methyl 4-[6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 68866692) has the molecular formula C29H30F2N8O4 and a molecular weight of 592.61 g/mol. Its IUPAC name is methyl 4-[6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID68866692
Molecular FormulaC29H30F2N8O4
Molecular Weight592.61 g/mol
Exact Mass592.24
IUPAC Namemethyl 4-[6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(F)cc5F)cc4)nc32)CC1
InChIInChI=1S/C29H30F2N8O4/c1-42-29(41)38-10-8-21(9-11-38)39-27-22(17-32-39)26(37-12-14-43-15-13-37)35-25(36-27)18-2-5-20(6-3-18)33-28(40)34-24-7-4-19(30)16-23(24)31/h2-7,16-17,21H,8-15H2,1H3,(H2,33,34,40)
InChIKeyONNRJMBCDKZABA-UHFFFAOYSA-N
XLogP4.66
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.61
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

methyl 4-[6-[4-[(3-fluoro-4-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 69274091
methyl 4-[6-[4-[(4-fluorophenoxy)carbonylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68866660
methyl 4-[4-morpholin-4-yl-6-[4-[[4-(2-piperidin-1-ylethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 69269493
propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44605249
4-[6-[4-[(6-fluoro-3-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 68866728
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
phenyl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68866548
methyl N-[4-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
CID 90953115
methyl N-[4-[1-[1-(dimethylcarbamoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
CID 91608568
propan-2-yl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44605426
methyl 4-[4-(2-methylmorpholin-4-yl)-6-[4-(pyridin-2-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68865108
[4-[4-morpholin-4-yl-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid
CID 87647347

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 68866692) is methyl 4-[6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(F)cc5F)cc4)nc32)CC1.
What is the InChIKey of methyl 4-[6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is ONNRJMBCDKZABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N8O4/c1-42-29(41)38-10-8-21(9-11-38)39-27-22(17-32-39)26(37-12-14-43-15-13-37)35-25(36-27)18-2-5-20(6-3-18)33-28(40)34-24-7-4-19(30)16-23(24)31/h2-7,16-17,21H,8-15H2,1H3,(H2,33,34,40).
What are the key properties of methyl 4-[6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
methyl 4-[6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 592.61 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 68866692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).