3-methyl-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]butan-1-one

C16H23N5O — CID 134537160

IUPAC3-methyl-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CC[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H23N5O/c1-11(2)8-14(22)21-7-5-12(9-21)20(3)16-13-4-6-17-15(13)18-10-19-16/h4,6,10-12H,5,7-9H2,1-3H3,(H,17,18,19)/t12-/m1/s1
InChIKeyLIJRZGFDUVOPDP-GFCCVEGCSA-N
MW301.39 g/mol
LogP2.04
Rot. Bonds4

About 3-methyl-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]butan-1-one

3-methyl-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]butan-1-one (PubChem CID 134537160) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-methyl-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]butan-1-one
PubChem CID134537160
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name3-methyl-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CC[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H23N5O/c1-11(2)8-14(22)21-7-5-12(9-21)20(3)16-13-4-6-17-15(13)18-10-19-16/h4,6,10-12H,5,7-9H2,1-3H3,(H,17,18,19)/t12-/m1/s1
InChIKeyLIJRZGFDUVOPDP-GFCCVEGCSA-N
XLogP2.04
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]butan-1-one (CID 134537160) is 3-methyl-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]butan-1-one is CC(C)CC(=O)N1CC[C@@H](N(C)c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 3-methyl-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]butan-1-one?
The InChIKey is LIJRZGFDUVOPDP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23N5O/c1-11(2)8-14(22)21-7-5-12(9-21)20(3)16-13-4-6-17-15(13)18-10-19-16/h4,6,10-12H,5,7-9H2,1-3H3,(H,17,18,19)/t12-/m1/s1.
What are the key properties of 3-methyl-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]butan-1-one?
3-methyl-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]butan-1-one has a molecular weight of 301.39 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 134537160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).