[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate

C16H24N6O2 — CID 174924772

IUPAC[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCNc1nc(N2CCN(OC(=O)C(C)(C)C)CC2)c2cc[nH]c2n1
InChIInChI=1S/C16H24N6O2/c1-16(2,3)14(23)24-22-9-7-21(8-10-22)13-11-5-6-18-12(11)19-15(17-4)20-13/h5-6H,7-10H2,1-4H3,(H2,17,18,19,20)
InChIKeyDEERXBODDZJRDE-UHFFFAOYSA-N
MW332.41 g/mol
LogP1.63
Rot. Bonds3

About [4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate

[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174924772) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is [4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174924772
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCNc1nc(N2CCN(OC(=O)C(C)(C)C)CC2)c2cc[nH]c2n1
InChIInChI=1S/C16H24N6O2/c1-16(2,3)14(23)24-22-9-7-21(8-10-22)13-11-5-6-18-12(11)19-15(17-4)20-13/h5-6H,7-10H2,1-4H3,(H2,17,18,19,20)
InChIKeyDEERXBODDZJRDE-UHFFFAOYSA-N
XLogP1.63
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate (CID 174924772) is [4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate is CNc1nc(N2CCN(OC(=O)C(C)(C)C)CC2)c2cc[nH]c2n1.
What is the InChIKey of [4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is DEERXBODDZJRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-16(2,3)14(23)24-22-9-7-21(8-10-22)13-11-5-6-18-12(11)19-15(17-4)20-13/h5-6H,7-10H2,1-4H3,(H2,17,18,19,20).
What are the key properties of [4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 332.41 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174924772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).