2-[(3R)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

C21H23FN4O2 — CID 125009099

IUPAC2-[(3R)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@]2(C)CCCN(C(=O)c3cccc(F)c3)C2)nc2c1CC(=O)N2C
InChIInChI=1S/C21H23FN4O2/c1-13-16-11-17(27)25(3)18(16)24-20(23-13)21(2)8-5-9-26(12-21)19(28)14-6-4-7-15(22)10-14/h4,6-7,10H,5,8-9,11-12H2,1-3H3/t21-/m1/s1
InChIKeyUZWZIDOWAYIKHX-OAQYLSRUSA-N
MW382.44 g/mol
LogP2.64
Rot. Bonds2

About 2-[(3R)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-[(3R)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 125009099) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[(3R)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3R)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID125009099
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name2-[(3R)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@]2(C)CCCN(C(=O)c3cccc(F)c3)C2)nc2c1CC(=O)N2C
InChIInChI=1S/C21H23FN4O2/c1-13-16-11-17(27)25(3)18(16)24-20(23-13)21(2)8-5-9-26(12-21)19(28)14-6-4-7-15(22)10-14/h4,6-7,10H,5,8-9,11-12H2,1-3H3/t21-/m1/s1
InChIKeyUZWZIDOWAYIKHX-OAQYLSRUSA-N
XLogP2.64
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[(3R)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 125009099) is 2-[(3R)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[(3R)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[(3R)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc([C@]2(C)CCCN(C(=O)c3cccc(F)c3)C2)nc2c1CC(=O)N2C.
What is the InChIKey of 2-[(3R)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is UZWZIDOWAYIKHX-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-13-16-11-17(27)25(3)18(16)24-20(23-13)21(2)8-5-9-26(12-21)19(28)14-6-4-7-15(22)10-14/h4,6-7,10H,5,8-9,11-12H2,1-3H3/t21-/m1/s1.
What are the key properties of 2-[(3R)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[(3R)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 382.44 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 125009099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).