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

C23H27FN4O3 — CID 124945984

IUPAC2-[(3S)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-7-(2-methoxyethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCN1C(=O)Cc2c(C)nc([C@@]3(C)CCCN(C(=O)c4cccc(F)c4)C3)nc21
InChIInChI=1S/C23H27FN4O3/c1-15-18-13-19(29)28(10-11-31-3)20(18)26-22(25-15)23(2)8-5-9-27(14-23)21(30)16-6-4-7-17(24)12-16/h4,6-7,12H,5,8-11,13-14H2,1-3H3/t23-/m0/s1
InChIKeyBUYKEYORQNQERZ-QHCPKHFHSA-N
MW426.49 g/mol
LogP2.65
Rot. Bonds5

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

2-[(3S)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-7-(2-methoxyethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 124945984) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-[(3S)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-7-(2-methoxyethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3S)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-7-(2-methoxyethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID124945984
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name2-[(3S)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-7-(2-methoxyethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCN1C(=O)Cc2c(C)nc([C@@]3(C)CCCN(C(=O)c4cccc(F)c4)C3)nc21
InChIInChI=1S/C23H27FN4O3/c1-15-18-13-19(29)28(10-11-31-3)20(18)26-22(25-15)23(2)8-5-9-27(14-23)21(30)16-6-4-7-17(24)12-16/h4,6-7,12H,5,8-11,13-14H2,1-3H3/t23-/m0/s1
InChIKeyBUYKEYORQNQERZ-QHCPKHFHSA-N
XLogP2.65
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-7-(2-methoxyethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[(3S)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-7-(2-methoxyethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 124945984) is 2-[(3S)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-7-(2-methoxyethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[(3S)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-7-(2-methoxyethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[(3S)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-7-(2-methoxyethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCCN1C(=O)Cc2c(C)nc([C@@]3(C)CCCN(C(=O)c4cccc(F)c4)C3)nc21.
What is the InChIKey of 2-[(3S)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-7-(2-methoxyethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is BUYKEYORQNQERZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-15-18-13-19(29)28(10-11-31-3)20(18)26-22(25-15)23(2)8-5-9-27(14-23)21(30)16-6-4-7-17(24)12-16/h4,6-7,12H,5,8-11,13-14H2,1-3H3/t23-/m0/s1.
What are the key properties of 2-[(3S)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-7-(2-methoxyethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[(3S)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-7-(2-methoxyethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 426.49 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(3-fluorobenzoyl)-3-methylpiperidin-3-yl]-7-(2-methoxyethyl)-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 124945984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).