4-[(3R)-3-aminopiperidin-1-yl]-3-[(2,5-difluorophenyl)methyl]-1-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-2-one

C19H23F2N5O — CID 123771439

IUPAC4-[(3R)-3-aminopiperidin-1-yl]-3-[(2,5-difluorophenyl)methyl]-1-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-2-one
SMILESCN1C(=O)N(Cc2cc(F)ccc2F)C(N2CCC[C@@H](N)C2)=C2C=CNC21
InChIInChI=1S/C19H23F2N5O/c1-24-17-15(6-7-23-17)18(25-8-2-3-14(22)11-25)26(19(24)27)10-12-9-13(20)4-5-16(12)21/h4-7,9,14,17,23H,2-3,8,10-11,22H2,1H3/t14-,17?/m1/s1
InChIKeyVNHLXPFHILYOFH-XPCCGILXSA-N
MW375.42 g/mol
LogP1.91
Rot. Bonds3

About 4-[(3R)-3-aminopiperidin-1-yl]-3-[(2,5-difluorophenyl)methyl]-1-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-2-one

4-[(3R)-3-aminopiperidin-1-yl]-3-[(2,5-difluorophenyl)methyl]-1-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 123771439) has the molecular formula C19H23F2N5O and a molecular weight of 375.42 g/mol. Its IUPAC name is 4-[(3R)-3-aminopiperidin-1-yl]-3-[(2,5-difluorophenyl)methyl]-1-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(3R)-3-aminopiperidin-1-yl]-3-[(2,5-difluorophenyl)methyl]-1-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-2-one
PubChem CID123771439
Molecular FormulaC19H23F2N5O
Molecular Weight375.42 g/mol
Exact Mass375.19
IUPAC Name4-[(3R)-3-aminopiperidin-1-yl]-3-[(2,5-difluorophenyl)methyl]-1-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-2-one
SMILESCN1C(=O)N(Cc2cc(F)ccc2F)C(N2CCC[C@@H](N)C2)=C2C=CNC21
InChIInChI=1S/C19H23F2N5O/c1-24-17-15(6-7-23-17)18(25-8-2-3-14(22)11-25)26(19(24)27)10-12-9-13(20)4-5-16(12)21/h4-7,9,14,17,23H,2-3,8,10-11,22H2,1H3/t14-,17?/m1/s1
InChIKeyVNHLXPFHILYOFH-XPCCGILXSA-N
XLogP1.91
TPSA64.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopiperidin-1-yl]-3-[(2,5-difluorophenyl)methyl]-1-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 4-[(3R)-3-aminopiperidin-1-yl]-3-[(2,5-difluorophenyl)methyl]-1-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-2-one (CID 123771439) is 4-[(3R)-3-aminopiperidin-1-yl]-3-[(2,5-difluorophenyl)methyl]-1-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 4-[(3R)-3-aminopiperidin-1-yl]-3-[(2,5-difluorophenyl)methyl]-1-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 4-[(3R)-3-aminopiperidin-1-yl]-3-[(2,5-difluorophenyl)methyl]-1-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-2-one is CN1C(=O)N(Cc2cc(F)ccc2F)C(N2CCC[C@@H](N)C2)=C2C=CNC21.
What is the InChIKey of 4-[(3R)-3-aminopiperidin-1-yl]-3-[(2,5-difluorophenyl)methyl]-1-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is VNHLXPFHILYOFH-XPCCGILXSA-N. The full InChI is InChI=1S/C19H23F2N5O/c1-24-17-15(6-7-23-17)18(25-8-2-3-14(22)11-25)26(19(24)27)10-12-9-13(20)4-5-16(12)21/h4-7,9,14,17,23H,2-3,8,10-11,22H2,1H3/t14-,17?/m1/s1.
What are the key properties of 4-[(3R)-3-aminopiperidin-1-yl]-3-[(2,5-difluorophenyl)methyl]-1-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-2-one?
4-[(3R)-3-aminopiperidin-1-yl]-3-[(2,5-difluorophenyl)methyl]-1-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 375.42 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-aminopiperidin-1-yl]-3-[(2,5-difluorophenyl)methyl]-1-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 123771439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).