methyl 4-[6-[4-[(3-fluoro-4-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C28H30FN9O4 — CID 69274091

IUPACmethyl 4-[6-[4-[(3-fluoro-4-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccncc5F)cc4)nc32)CC1
InChIInChI=1S/C28H30FN9O4/c1-41-28(40)37-10-7-20(8-11-37)38-26-21(16-31-38)25(36-12-14-42-15-13-36)34-24(35-26)18-2-4-19(5-3-18)32-27(39)33-23-6-9-30-17-22(23)29/h2-6,9,16-17,20H,7-8,10-15H2,1H3,(H2,30,32,33,39)
InChIKeyPVIGWJIMNGKFSF-UHFFFAOYSA-N
MW575.61 g/mol
LogP3.91
Rot. Bonds5

About methyl 4-[6-[4-[(3-fluoro-4-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

methyl 4-[6-[4-[(3-fluoro-4-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 69274091) has the molecular formula C28H30FN9O4 and a molecular weight of 575.61 g/mol. Its IUPAC name is methyl 4-[6-[4-[(3-fluoro-4-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[4-[(3-fluoro-4-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID69274091
Molecular FormulaC28H30FN9O4
Molecular Weight575.61 g/mol
Exact Mass575.24
IUPAC Namemethyl 4-[6-[4-[(3-fluoro-4-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccncc5F)cc4)nc32)CC1
InChIInChI=1S/C28H30FN9O4/c1-41-28(40)37-10-7-20(8-11-37)38-26-21(16-31-38)25(36-12-14-42-15-13-36)34-24(35-26)18-2-4-19(5-3-18)32-27(39)33-23-6-9-30-17-22(23)29/h2-6,9,16-17,20H,7-8,10-15H2,1H3,(H2,30,32,33,39)
InChIKeyPVIGWJIMNGKFSF-UHFFFAOYSA-N
XLogP3.91
TPSA139.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.61
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[6-[4-[(3-fluoro-4-pyridinyl)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-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68866692
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
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
phenyl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68866548
1-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-pyridin-4-ylurea
CID 69270964
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
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[4-[(3-fluoro-4-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of 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) is methyl 4-[6-[4-[(3-fluoro-4-pyridinyl)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-[(3-fluoro-4-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[6-[4-[(3-fluoro-4-pyridinyl)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)Nc5ccncc5F)cc4)nc32)CC1.
What is the InChIKey of methyl 4-[6-[4-[(3-fluoro-4-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is PVIGWJIMNGKFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN9O4/c1-41-28(40)37-10-7-20(8-11-37)38-26-21(16-31-38)25(36-12-14-42-15-13-36)34-24(35-26)18-2-4-19(5-3-18)32-27(39)33-23-6-9-30-17-22(23)29/h2-6,9,16-17,20H,7-8,10-15H2,1H3,(H2,30,32,33,39).
What are the key properties of methyl 4-[6-[4-[(3-fluoro-4-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
methyl 4-[6-[4-[(3-fluoro-4-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 575.61 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[4-[(3-fluoro-4-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 69274091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).