N-[2-(2,2-dimethylpentanoylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

C16H23N5O2 — CID 166365569

IUPACN-[2-(2,2-dimethylpentanoylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCCCC(C)(C)C(=O)NCCNC(=O)c1ncnc2[nH]ccc12
InChIInChI=1S/C16H23N5O2/c1-4-6-16(2,3)15(23)19-9-8-18-14(22)12-11-5-7-17-13(11)21-10-20-12/h5,7,10H,4,6,8-9H2,1-3H3,(H,18,22)(H,19,23)(H,17,20,21)
InChIKeyVPPBEVIFUPWAAD-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.63
Rot. Bonds7

About N-[2-(2,2-dimethylpentanoylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

N-[2-(2,2-dimethylpentanoylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (PubChem CID 166365569) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is N-[2-(2,2-dimethylpentanoylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,2-dimethylpentanoylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
PubChem CID166365569
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC NameN-[2-(2,2-dimethylpentanoylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCCCC(C)(C)C(=O)NCCNC(=O)c1ncnc2[nH]ccc12
InChIInChI=1S/C16H23N5O2/c1-4-6-16(2,3)15(23)19-9-8-18-14(22)12-11-5-7-17-13(11)21-10-20-12/h5,7,10H,4,6,8-9H2,1-3H3,(H,18,22)(H,19,23)(H,17,20,21)
InChIKeyVPPBEVIFUPWAAD-UHFFFAOYSA-N
XLogP1.63
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethylpentanoylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The IUPAC name of N-[2-(2,2-dimethylpentanoylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (CID 166365569) is N-[2-(2,2-dimethylpentanoylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(2,2-dimethylpentanoylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(2,2-dimethylpentanoylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is CCCC(C)(C)C(=O)NCCNC(=O)c1ncnc2[nH]ccc12.
What is the InChIKey of N-[2-(2,2-dimethylpentanoylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The InChIKey is VPPBEVIFUPWAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-4-6-16(2,3)15(23)19-9-8-18-14(22)12-11-5-7-17-13(11)21-10-20-12/h5,7,10H,4,6,8-9H2,1-3H3,(H,18,22)(H,19,23)(H,17,20,21).
What are the key properties of N-[2-(2,2-dimethylpentanoylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
N-[2-(2,2-dimethylpentanoylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide has a molecular weight of 317.39 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethylpentanoylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 166365569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).