lithium;carbanide;[7-cyclopentyl-2-(methylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone

C15H21LiN4O-2 — CID 172621506

IUPAClithium;carbanide;[7-cyclopentyl-2-(methylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone
SMILESCNc1ncc2cc([C-]=O)n(C3CCCC3)c2n1.[CH3-].[CH3-].[Li+]
InChIInChI=1S/C13H15N4O.2CH3.Li/c1-14-13-15-7-9-6-11(8-18)17(12(9)16-13)10-4-2-3-5-10;;;/h6-7,10H,2-5H2,1H3,(H,14,15,16);2*1H3;/q3*-1;+1
InChIKeyOTCDOZLCLMJXQQ-UHFFFAOYSA-N
MW280.30 g/mol
LogP-0.05
Rot. Bonds3

About lithium;carbanide;[7-cyclopentyl-2-(methylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone

lithium;carbanide;[7-cyclopentyl-2-(methylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 172621506) has the molecular formula C15H21LiN4O-2 and a molecular weight of 280.30 g/mol. Its IUPAC name is lithium;carbanide;[7-cyclopentyl-2-(methylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Namelithium;carbanide;[7-cyclopentyl-2-(methylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone
PubChem CID172621506
Molecular FormulaC15H21LiN4O-2
Molecular Weight280.30 g/mol
Exact Mass280.19
IUPAC Namelithium;carbanide;[7-cyclopentyl-2-(methylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone
SMILESCNc1ncc2cc([C-]=O)n(C3CCCC3)c2n1.[CH3-].[CH3-].[Li+]
InChIInChI=1S/C13H15N4O.2CH3.Li/c1-14-13-15-7-9-6-11(8-18)17(12(9)16-13)10-4-2-3-5-10;;;/h6-7,10H,2-5H2,1H3,(H,14,15,16);2*1H3;/q3*-1;+1
InChIKeyOTCDOZLCLMJXQQ-UHFFFAOYSA-N
XLogP-0.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium;carbanide;[7-cyclopentyl-2-(methylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of lithium;carbanide;[7-cyclopentyl-2-(methylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone (CID 172621506) is lithium;carbanide;[7-cyclopentyl-2-(methylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for lithium;carbanide;[7-cyclopentyl-2-(methylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for lithium;carbanide;[7-cyclopentyl-2-(methylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone is CNc1ncc2cc([C-]=O)n(C3CCCC3)c2n1.[CH3-].[CH3-].[Li+].
What is the InChIKey of lithium;carbanide;[7-cyclopentyl-2-(methylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is OTCDOZLCLMJXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N4O.2CH3.Li/c1-14-13-15-7-9-6-11(8-18)17(12(9)16-13)10-4-2-3-5-10;;;/h6-7,10H,2-5H2,1H3,(H,14,15,16);2*1H3;/q3*-1;+1.
What are the key properties of lithium;carbanide;[7-cyclopentyl-2-(methylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone?
lithium;carbanide;[7-cyclopentyl-2-(methylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 280.30 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;carbanide;[7-cyclopentyl-2-(methylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 172621506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).