7-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C24H23FN6O2 — CID 92631492

IUPAC7-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@@H]2CCCN(C(=O)c3cnccn3)C2)nc2c1CC(=O)N2Cc1ccc(F)cc1
InChIInChI=1S/C24H23FN6O2/c1-15-19-11-21(32)31(13-16-4-6-18(25)7-5-16)23(19)29-22(28-15)17-3-2-10-30(14-17)24(33)20-12-26-8-9-27-20/h4-9,12,17H,2-3,10-11,13-14H2,1H3/t17-/m1/s1
InChIKeyHKYBPYXVOSHUJR-QGZVFWFLSA-N
MW446.49 g/mol
LogP2.82
Rot. Bonds4

About 7-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 92631492) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID92631492
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name7-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@@H]2CCCN(C(=O)c3cnccn3)C2)nc2c1CC(=O)N2Cc1ccc(F)cc1
InChIInChI=1S/C24H23FN6O2/c1-15-19-11-21(32)31(13-16-4-6-18(25)7-5-16)23(19)29-22(28-15)17-3-2-10-30(14-17)24(33)20-12-26-8-9-27-20/h4-9,12,17H,2-3,10-11,13-14H2,1H3/t17-/m1/s1
InChIKeyHKYBPYXVOSHUJR-QGZVFWFLSA-N
XLogP2.82
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 92631492) is 7-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc([C@@H]2CCCN(C(=O)c3cnccn3)C2)nc2c1CC(=O)N2Cc1ccc(F)cc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is HKYBPYXVOSHUJR-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-15-19-11-21(32)31(13-16-4-6-18(25)7-5-16)23(19)29-22(28-15)17-3-2-10-30(14-17)24(33)20-12-26-8-9-27-20/h4-9,12,17H,2-3,10-11,13-14H2,1H3/t17-/m1/s1.
What are the key properties of 7-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 446.49 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 92631492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).