tert-butyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate

C21H26N6O2 — CID 66705985

IUPACtert-butyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1ncnc(N2CCN(C(=O)OC(C)(C)C)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C21H26N6O2/c1-15-17(7-5-16-6-8-18(22)23-13-16)19(25-14-24-15)26-9-11-27(12-10-26)20(28)29-21(2,3)4/h6,8,13-14H,9-12H2,1-4H3,(H2,22,23)
InChIKeyVCRUMDGXYZEAMZ-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.22
Rot. Bonds1

About tert-butyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 66705985) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID66705985
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Nametert-butyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1ncnc(N2CCN(C(=O)OC(C)(C)C)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C21H26N6O2/c1-15-17(7-5-16-6-8-18(22)23-13-16)19(25-14-24-15)26-9-11-27(12-10-26)20(28)29-21(2,3)4/h6,8,13-14H,9-12H2,1-4H3,(H2,22,23)
InChIKeyVCRUMDGXYZEAMZ-UHFFFAOYSA-N
XLogP2.22
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
CID 169087118
tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 156898021
1-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 58513117
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-N-ethyl-N-methylacetamide
CID 58073642
tert-butyl 4-(5-methoxypyrimidin-4-yl)piperazine-1-carboxylate
CID 156898070
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-amine
CID 91424311
tert-butyl 2-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
CID 175446325
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 158946312
tert-butyl 4-(6-ethynylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 21062857
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
tert-butyl 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 143606979

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate (CID 66705985) is tert-butyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate is Cc1ncnc(N2CCN(C(=O)OC(C)(C)C)CC2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of tert-butyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is VCRUMDGXYZEAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-15-17(7-5-16-6-8-18(22)23-13-16)19(25-14-24-15)26-9-11-27(12-10-26)20(28)29-21(2,3)4/h6,8,13-14H,9-12H2,1-4H3,(H2,22,23).
What are the key properties of tert-butyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66705985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).