tert-butyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C28H37FN8O4 — CID 44605429

IUPACtert-butyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
InChIInChI=1S/C28H37FN8O4/c1-28(2,3)41-27(39)36-12-8-21(9-13-36)37-25-22(18-31-37)24(35-14-16-40-17-15-35)33-23(34-25)19-4-6-20(7-5-19)32-26(38)30-11-10-29/h4-7,18,21H,8-17H2,1-3H3,(H2,30,32,38)
InChIKeySIZCWNYHKIDIFT-UHFFFAOYSA-N
MW568.65 g/mol
LogP3.99
Rot. Bonds6

About tert-butyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 44605429) has the molecular formula C28H37FN8O4 and a molecular weight of 568.65 g/mol. Its IUPAC name is tert-butyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID44605429
Molecular FormulaC28H37FN8O4
Molecular Weight568.65 g/mol
Exact Mass568.29
IUPAC Nametert-butyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
InChIInChI=1S/C28H37FN8O4/c1-28(2,3)41-27(39)36-12-8-21(9-13-36)37-25-22(18-31-37)24(35-14-16-40-17-15-35)33-23(34-25)19-4-6-20(7-5-19)32-26(38)30-11-10-29/h4-7,18,21H,8-17H2,1-3H3,(H2,30,32,38)
InChIKeySIZCWNYHKIDIFT-UHFFFAOYSA-N
XLogP3.99
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

Bay-41-8543
CID 9953906
mTOR inhibitor WYE-28
CID 24936050
1-(4-(1-(1,4-Dioxaspiro(4.5)decan-8-yl)-4-(8-oxa-3-azabicyclo(3.2.1)octan-3-yl)pyrazolo(3,4-d)pyrimidin-6-yl)phenyl)-3-methylurea
CID 25260757
1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 18
CID 25261231
Pyrazolo pyrimidine, 13
CID 44233160
Pyrazolo pyrimidine, 20
CID 44233388
Pyrazolo pyrimidine, 21
CID 44233389
Pyrazolo pyrimidine, 22
CID 44233390
Methyl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44233391
Pyrazolo pyrimidine, 24
CID 44233639
Pyrazolo pyrimidine, 25
CID 44233640

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 44605429) is tert-butyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1.
What is the InChIKey of tert-butyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is SIZCWNYHKIDIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN8O4/c1-28(2,3)41-27(39)36-12-8-21(9-13-36)37-25-22(18-31-37)24(35-14-16-40-17-15-35)33-23(34-25)19-4-6-20(7-5-19)32-26(38)30-11-10-29/h4-7,18,21H,8-17H2,1-3H3,(H2,30,32,38).
What are the key properties of tert-butyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 568.65 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44605429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).