tert-butyl N-[1-[6-amino-2-(2-cyclopentylethynyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate

C21H31N5O2 — CID 123616622

IUPACtert-butyl N-[1-[6-amino-2-(2-cyclopentylethynyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2cc(N)nc(C#CC3CCCC3)n2)C1
InChIInChI=1S/C21H31N5O2/c1-21(2,3)28-20(27)25(4)16-11-12-26(14-16)19-13-17(22)23-18(24-19)10-9-15-7-5-6-8-15/h13,15-16H,5-8,11-12,14H2,1-4H3,(H2,22,23,24)
InChIKeyHKGILVOIFSKBKH-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.05
Rot. Bonds2

About tert-butyl N-[1-[6-amino-2-(2-cyclopentylethynyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[6-amino-2-(2-cyclopentylethynyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 123616622) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl N-[1-[6-amino-2-(2-cyclopentylethynyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-amino-2-(2-cyclopentylethynyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID123616622
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Nametert-butyl N-[1-[6-amino-2-(2-cyclopentylethynyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2cc(N)nc(C#CC3CCCC3)n2)C1
InChIInChI=1S/C21H31N5O2/c1-21(2,3)28-20(27)25(4)16-11-12-26(14-16)19-13-17(22)23-18(24-19)10-9-15-7-5-6-8-15/h13,15-16H,5-8,11-12,14H2,1-4H3,(H2,22,23,24)
InChIKeyHKGILVOIFSKBKH-UHFFFAOYSA-N
XLogP3.05
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-amino-2-(2-cyclopentylethynyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[6-amino-2-(2-cyclopentylethynyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate (CID 123616622) is tert-butyl N-[1-[6-amino-2-(2-cyclopentylethynyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[6-amino-2-(2-cyclopentylethynyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[6-amino-2-(2-cyclopentylethynyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(c2cc(N)nc(C#CC3CCCC3)n2)C1.
What is the InChIKey of tert-butyl N-[1-[6-amino-2-(2-cyclopentylethynyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is HKGILVOIFSKBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-21(2,3)28-20(27)25(4)16-11-12-26(14-16)19-13-17(22)23-18(24-19)10-9-15-7-5-6-8-15/h13,15-16H,5-8,11-12,14H2,1-4H3,(H2,22,23,24).
What are the key properties of tert-butyl N-[1-[6-amino-2-(2-cyclopentylethynyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[6-amino-2-(2-cyclopentylethynyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 385.51 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-amino-2-(2-cyclopentylethynyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 123616622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).