2-(3-chloro-2-fluorophenyl)-6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one

C26H26ClFN4O3 — CID 71529006

IUPAC2-(3-chloro-2-fluorophenyl)-6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCOc1cc(N2Cc3cnc(-c4cccc(Cl)c4F)nc3C2=O)ccc1OCCN1CCCCC1
InChIInChI=1S/C26H26ClFN4O3/c1-34-22-14-18(8-9-21(22)35-13-12-31-10-3-2-4-11-31)32-16-17-15-29-25(30-24(17)26(32)33)19-6-5-7-20(27)23(19)28/h5-9,14-15H,2-4,10-13,16H2,1H3
InChIKeyMFFWSHHZIVYXFL-UHFFFAOYSA-N
MW496.97 g/mol
LogP4.97
Rot. Bonds7

About 2-(3-chloro-2-fluorophenyl)-6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one

2-(3-chloro-2-fluorophenyl)-6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 71529006) has the molecular formula C26H26ClFN4O3 and a molecular weight of 496.97 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID71529006
Molecular FormulaC26H26ClFN4O3
Molecular Weight496.97 g/mol
Exact Mass496.17
IUPAC Name2-(3-chloro-2-fluorophenyl)-6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCOc1cc(N2Cc3cnc(-c4cccc(Cl)c4F)nc3C2=O)ccc1OCCN1CCCCC1
InChIInChI=1S/C26H26ClFN4O3/c1-34-22-14-18(8-9-21(22)35-13-12-31-10-3-2-4-11-31)32-16-17-15-29-25(30-24(17)26(32)33)19-6-5-7-20(27)23(19)28/h5-9,14-15H,2-4,10-13,16H2,1H3
InChIKeyMFFWSHHZIVYXFL-UHFFFAOYSA-N
XLogP4.97
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 71529006) is 2-(3-chloro-2-fluorophenyl)-6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one is COc1cc(N2Cc3cnc(-c4cccc(Cl)c4F)nc3C2=O)ccc1OCCN1CCCCC1.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is MFFWSHHZIVYXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O3/c1-34-22-14-18(8-9-21(22)35-13-12-31-10-3-2-4-11-31)32-16-17-15-29-25(30-24(17)26(32)33)19-6-5-7-20(27)23(19)28/h5-9,14-15H,2-4,10-13,16H2,1H3.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-(3-chloro-2-fluorophenyl)-6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 496.97 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 71529006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).