[(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

C18H20N4O2 — CID 164513229

IUPAC[(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
SMILESCc1ccc([C@@H]2C[C@@H](C)CCN2C(=O)c2ncnc3[nH]ccc23)o1
InChIInChI=1S/C18H20N4O2/c1-11-6-8-22(14(9-11)15-4-3-12(2)24-15)18(23)16-13-5-7-19-17(13)21-10-20-16/h3-5,7,10-11,14H,6,8-9H2,1-2H3,(H,19,20,21)/t11-,14-/m0/s1
InChIKeyZHFXJVHZUDTZGC-FZMZJTMJSA-N
MW324.38 g/mol
LogP3.47
Rot. Bonds2

About [(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

[(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone (PubChem CID 164513229) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is [(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
PubChem CID164513229
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name[(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
SMILESCc1ccc([C@@H]2C[C@@H](C)CCN2C(=O)c2ncnc3[nH]ccc23)o1
InChIInChI=1S/C18H20N4O2/c1-11-6-8-22(14(9-11)15-4-3-12(2)24-15)18(23)16-13-5-7-19-17(13)21-10-20-16/h3-5,7,10-11,14H,6,8-9H2,1-2H3,(H,19,20,21)/t11-,14-/m0/s1
InChIKeyZHFXJVHZUDTZGC-FZMZJTMJSA-N
XLogP3.47
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone?
The IUPAC name of [(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone (CID 164513229) is [(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone?
The canonical SMILES for [(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone is Cc1ccc([C@@H]2C[C@@H](C)CCN2C(=O)c2ncnc3[nH]ccc23)o1.
What is the InChIKey of [(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone?
The InChIKey is ZHFXJVHZUDTZGC-FZMZJTMJSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-11-6-8-22(14(9-11)15-4-3-12(2)24-15)18(23)16-13-5-7-19-17(13)21-10-20-16/h3-5,7,10-11,14H,6,8-9H2,1-2H3,(H,19,20,21)/t11-,14-/m0/s1.
What are the key properties of [(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone?
[(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone has a molecular weight of 324.38 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone is sourced from PubChem (CID 164513229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).