2-methylpropyl (3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

C16H23N5O2 — CID 134537033

IUPAC2-methylpropyl (3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)COC(=O)N1CC[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H23N5O2/c1-11(2)9-23-16(22)21-7-5-12(8-21)20(3)15-13-4-6-17-14(13)18-10-19-15/h4,6,10-12H,5,7-9H2,1-3H3,(H,17,18,19)/t12-/m1/s1
InChIKeyHEKOQDACDARSSX-GFCCVEGCSA-N
MW317.39 g/mol
LogP2.26
Rot. Bonds4

About 2-methylpropyl (3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

2-methylpropyl (3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 134537033) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-methylpropyl (3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
PubChem CID134537033
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name2-methylpropyl (3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)COC(=O)N1CC[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H23N5O2/c1-11(2)9-23-16(22)21-7-5-12(8-21)20(3)15-13-4-6-17-14(13)18-10-19-15/h4,6,10-12H,5,7-9H2,1-3H3,(H,17,18,19)/t12-/m1/s1
InChIKeyHEKOQDACDARSSX-GFCCVEGCSA-N
XLogP2.26
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of 2-methylpropyl (3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate (CID 134537033) is 2-methylpropyl (3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl (3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl (3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate is CC(C)COC(=O)N1CC[C@@H](N(C)c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 2-methylpropyl (3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is HEKOQDACDARSSX-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-11(2)9-23-16(22)21-7-5-12(8-21)20(3)15-13-4-6-17-14(13)18-10-19-15/h4,6,10-12H,5,7-9H2,1-3H3,(H,17,18,19)/t12-/m1/s1.
What are the key properties of 2-methylpropyl (3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
2-methylpropyl (3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134537033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).