2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[4-[(3R)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C23H28N6O2 — CID 118347941

IUPAC2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[4-[(3R)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESC[C@@H]1CCC[C@H](C)N1c1nc2c(c(Nc3ccc([C@H]4CCNC4=O)cc3)n1)C(=O)NC2
InChIInChI=1S/C23H28N6O2/c1-13-4-3-5-14(2)29(13)23-27-18-12-25-22(31)19(18)20(28-23)26-16-8-6-15(7-9-16)17-10-11-24-21(17)30/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,27,28)/t13-,14+,17-/m1/s1
InChIKeyZXWUGKZBYPYLJF-JKIFEVAISA-N
MW420.52 g/mol
LogP2.83
Rot. Bonds4

About 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[4-[(3R)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[4-[(3R)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118347941) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[4-[(3R)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[4-[(3R)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118347941
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[4-[(3R)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESC[C@@H]1CCC[C@H](C)N1c1nc2c(c(Nc3ccc([C@H]4CCNC4=O)cc3)n1)C(=O)NC2
InChIInChI=1S/C23H28N6O2/c1-13-4-3-5-14(2)29(13)23-27-18-12-25-22(31)19(18)20(28-23)26-16-8-6-15(7-9-16)17-10-11-24-21(17)30/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,27,28)/t13-,14+,17-/m1/s1
InChIKeyZXWUGKZBYPYLJF-JKIFEVAISA-N
XLogP2.83
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[4-[(3R)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[4-[(3R)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 118347941) is 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[4-[(3R)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[4-[(3R)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[4-[(3R)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is C[C@@H]1CCC[C@H](C)N1c1nc2c(c(Nc3ccc([C@H]4CCNC4=O)cc3)n1)C(=O)NC2.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[4-[(3R)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is ZXWUGKZBYPYLJF-JKIFEVAISA-N. The full InChI is InChI=1S/C23H28N6O2/c1-13-4-3-5-14(2)29(13)23-27-18-12-25-22(31)19(18)20(28-23)26-16-8-6-15(7-9-16)17-10-11-24-21(17)30/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,27,28)/t13-,14+,17-/m1/s1.
What are the key properties of 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[4-[(3R)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[4-[(3R)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 420.52 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[4-[(3R)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118347941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).