(4-fluorophenyl) N-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamate

C27H28FN7O3 — CID 69271748

IUPAC(4-fluorophenyl) N-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCNCC4)c3n2)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C27H28FN7O3/c28-19-3-7-22(8-4-19)38-27(36)31-20-5-1-18(2-6-20)24-32-25(34-13-15-37-16-14-34)23-17-30-35(26(23)33-24)21-9-11-29-12-10-21/h1-8,17,21,29H,9-16H2,(H,31,36)
InChIKeyXOLAYQDPAATEOX-UHFFFAOYSA-N
MW517.57 g/mol
LogP4.00
Rot. Bonds5

About (4-fluorophenyl) N-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamate

(4-fluorophenyl) N-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamate (PubChem CID 69271748) has the molecular formula C27H28FN7O3 and a molecular weight of 517.57 g/mol. Its IUPAC name is (4-fluorophenyl) N-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamate
PubChem CID69271748
Molecular FormulaC27H28FN7O3
Molecular Weight517.57 g/mol
Exact Mass517.22
IUPAC Name(4-fluorophenyl) N-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCNCC4)c3n2)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C27H28FN7O3/c28-19-3-7-22(8-4-19)38-27(36)31-20-5-1-18(2-6-20)24-32-25(34-13-15-37-16-14-34)23-17-30-35(26(23)33-24)21-9-11-29-12-10-21/h1-8,17,21,29H,9-16H2,(H,31,36)
InChIKeyXOLAYQDPAATEOX-UHFFFAOYSA-N
XLogP4.00
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamate?
The IUPAC name of (4-fluorophenyl) N-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamate (CID 69271748) is (4-fluorophenyl) N-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamate.
What is the SMILES notation for (4-fluorophenyl) N-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamate?
The canonical SMILES for (4-fluorophenyl) N-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamate is O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCNCC4)c3n2)cc1)Oc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl) N-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamate?
The InChIKey is XOLAYQDPAATEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O3/c28-19-3-7-22(8-4-19)38-27(36)31-20-5-1-18(2-6-20)24-32-25(34-13-15-37-16-14-34)23-17-30-35(26(23)33-24)21-9-11-29-12-10-21/h1-8,17,21,29H,9-16H2,(H,31,36).
What are the key properties of (4-fluorophenyl) N-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamate?
(4-fluorophenyl) N-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamate has a molecular weight of 517.57 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]carbamate is sourced from PubChem (CID 69271748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).