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

C29H30FN7O5 — CID 68865144

IUPACmethyl 4-[6-[4-[(2-fluorophenoxy)carbonylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Oc5ccccc5F)cc4)nc32)CC1
InChIInChI=1S/C29H30FN7O5/c1-40-29(39)36-12-10-21(11-13-36)37-27-22(18-31-37)26(35-14-16-41-17-15-35)33-25(34-27)19-6-8-20(9-7-19)32-28(38)42-24-5-3-2-4-23(24)30/h2-9,18,21H,10-17H2,1H3,(H,32,38)
InChIKeyZVDRSLQMROCUOA-UHFFFAOYSA-N
MW575.60 g/mol
LogP4.48
Rot. Bonds5

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

methyl 4-[6-[4-[(2-fluorophenoxy)carbonylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 68865144) has the molecular formula C29H30FN7O5 and a molecular weight of 575.60 g/mol. Its IUPAC name is methyl 4-[6-[4-[(2-fluorophenoxy)carbonylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[4-[(2-fluorophenoxy)carbonylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID68865144
Molecular FormulaC29H30FN7O5
Molecular Weight575.60 g/mol
Exact Mass575.23
IUPAC Namemethyl 4-[6-[4-[(2-fluorophenoxy)carbonylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Oc5ccccc5F)cc4)nc32)CC1
InChIInChI=1S/C29H30FN7O5/c1-40-29(39)36-12-10-21(11-13-36)37-27-22(18-31-37)26(35-14-16-41-17-15-35)33-25(34-27)19-6-8-20(9-7-19)32-28(38)42-24-5-3-2-4-23(24)30/h2-9,18,21H,10-17H2,1H3,(H,32,38)
InChIKeyZVDRSLQMROCUOA-UHFFFAOYSA-N
XLogP4.48
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.60
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

tert-butyl (4-(4-amino-1-(2-(4-(dimethylamino)piperidin-1-yl)ethyl)-1H-pyrazolo(3,4-d)pyrimidin-3-yl)-2-methoxyphenyl)carbamate
CID 121231408
Tert-Butyl {4-[4-Amino-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]-2-Methoxyphenyl}carbamate
CID 24905150
mTOR inhibitor WYE-28
CID 24936050
Pyrazolo pyrimidine, 22
CID 44233390
benzyl N-(4-{4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)carbamate
CID 6539957
N-(3-methoxyphenyl)-1-methyl-6-morpholino-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16456450
Wye-354
CID 44219749
Pyrazolo pyrimidine, 11
CID 44232916
(S)-4-(6-amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 76282073
methyl 4-(6-{4-[(anilinocarbonyl)amino]phenyl}-4-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605038
Methyl 4-(6-(4-(3-(4-(2-hydroxyethyl)phenyl)ureido)phenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605039
isopropyl 4-[6-(4-{[(2-fluoroethyl)carbamoyl]amino}phenyl)-4-morpholin-4-yl-1Hpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44605426

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[4-[(2-fluorophenoxy)carbonylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[6-[4-[(2-fluorophenoxy)carbonylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 68865144) is methyl 4-[6-[4-[(2-fluorophenoxy)carbonylamino]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-fluorophenoxy)carbonylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[6-[4-[(2-fluorophenoxy)carbonylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Oc5ccccc5F)cc4)nc32)CC1.
What is the InChIKey of methyl 4-[6-[4-[(2-fluorophenoxy)carbonylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is ZVDRSLQMROCUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O5/c1-40-29(39)36-12-10-21(11-13-36)37-27-22(18-31-37)26(35-14-16-41-17-15-35)33-25(34-27)19-6-8-20(9-7-19)32-28(38)42-24-5-3-2-4-23(24)30/h2-9,18,21H,10-17H2,1H3,(H,32,38).
What are the key properties of methyl 4-[6-[4-[(2-fluorophenoxy)carbonylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
methyl 4-[6-[4-[(2-fluorophenoxy)carbonylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 575.60 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[4-[(2-fluorophenoxy)carbonylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 68865144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).