tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine

C26H42N8O2 — CID 137497303

IUPACtert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CCN1CCN(Cc2ccc(N)nc2)CC1
InChIInChI=1S/C14H22N4O2.C12H20N4/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11;1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h4-5,10H,6-9H2,1-3H3,(H2,15,16);3-4,9H,2,5-8,10H2,1H3,(H2,13,14)
InChIKeyHUOWLEVSHXDOHF-UHFFFAOYSA-N
MW498.68 g/mol
LogP2.52
Rot. Bonds4

About tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine

tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine (PubChem CID 137497303) has the molecular formula C26H42N8O2 and a molecular weight of 498.68 g/mol. Its IUPAC name is tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Nametert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine
PubChem CID137497303
Molecular FormulaC26H42N8O2
Molecular Weight498.68 g/mol
Exact Mass498.34
IUPAC Nametert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CCN1CCN(Cc2ccc(N)nc2)CC1
InChIInChI=1S/C14H22N4O2.C12H20N4/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11;1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h4-5,10H,6-9H2,1-3H3,(H2,15,16);3-4,9H,2,5-8,10H2,1H3,(H2,13,14)
InChIKeyHUOWLEVSHXDOHF-UHFFFAOYSA-N
XLogP2.52
TPSA117.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.68
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine?
The IUPAC name of tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine (CID 137497303) is tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine.
What is the SMILES notation for tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine?
The canonical SMILES for tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine is CC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CCN1CCN(Cc2ccc(N)nc2)CC1.
What is the InChIKey of tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine?
The InChIKey is HUOWLEVSHXDOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2.C12H20N4/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11;1-2-15-5-7-16(8-6-15)10-11-3-4-12(13)14-9-11/h4-5,10H,6-9H2,1-3H3,(H2,15,16);3-4,9H,2,5-8,10H2,1H3,(H2,13,14).
What are the key properties of tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine?
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine has a molecular weight of 498.68 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 137497303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).