N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide

C13H17N5O — CID 46837625

IUPACN-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2ncnc3[nH]cc(C)c23)C1
InChIInChI=1S/C13H17N5O/c1-8-5-14-12-11(8)13(16-7-15-12)18-4-3-10(6-18)17-9(2)19/h5,7,10H,3-4,6H2,1-2H3,(H,17,19)(H,14,15,16)/t10-/m1/s1
InChIKeyXPBXZDVAFGFLIQ-SNVBAGLBSA-N
MW259.31 g/mol
LogP0.98
Rot. Bonds2

About N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide

N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide (PubChem CID 46837625) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide
PubChem CID46837625
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC NameN-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2ncnc3[nH]cc(C)c23)C1
InChIInChI=1S/C13H17N5O/c1-8-5-14-12-11(8)13(16-7-15-12)18-4-3-10(6-18)17-9(2)19/h5,7,10H,3-4,6H2,1-2H3,(H,17,19)(H,14,15,16)/t10-/m1/s1
InChIKeyXPBXZDVAFGFLIQ-SNVBAGLBSA-N
XLogP0.98
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide (CID 46837625) is N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CCN(c2ncnc3[nH]cc(C)c23)C1.
What is the InChIKey of N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide?
The InChIKey is XPBXZDVAFGFLIQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17N5O/c1-8-5-14-12-11(8)13(16-7-15-12)18-4-3-10(6-18)17-9(2)19/h5,7,10H,3-4,6H2,1-2H3,(H,17,19)(H,14,15,16)/t10-/m1/s1.
What are the key properties of N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide?
N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide has a molecular weight of 259.31 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 46837625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).