N-[5-[(tert-butylamino)methyl]-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride

C18H23Cl2N5S — CID 69232630

IUPACN-[5-[(tert-butylamino)methyl]-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride
SMILESCC(C)(C)NCc1ccc(Nc2cccc(-c3nccs3)n2)nc1.Cl.Cl
InChIInChI=1S/C18H21N5S.2ClH/c1-18(2,3)21-12-13-7-8-15(20-11-13)23-16-6-4-5-14(22-16)17-19-9-10-24-17;;/h4-11,21H,12H2,1-3H3,(H,20,22,23);2*1H
InChIKeyLVZQIBPVDJHUJL-UHFFFAOYSA-N
MW412.39 g/mol
LogP5.08
Rot. Bonds5

About N-[5-[(tert-butylamino)methyl]-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride

N-[5-[(tert-butylamino)methyl]-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride (PubChem CID 69232630) has the molecular formula C18H23Cl2N5S and a molecular weight of 412.39 g/mol. Its IUPAC name is N-[5-[(tert-butylamino)methyl]-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride.

Molecular Properties

Compound NameN-[5-[(tert-butylamino)methyl]-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride
PubChem CID69232630
Molecular FormulaC18H23Cl2N5S
Molecular Weight412.39 g/mol
Exact Mass411.11
IUPAC NameN-[5-[(tert-butylamino)methyl]-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride
SMILESCC(C)(C)NCc1ccc(Nc2cccc(-c3nccs3)n2)nc1.Cl.Cl
InChIInChI=1S/C18H21N5S.2ClH/c1-18(2,3)21-12-13-7-8-15(20-11-13)23-16-6-4-5-14(22-16)17-19-9-10-24-17;;/h4-11,21H,12H2,1-3H3,(H,20,22,23);2*1H
InChIKeyLVZQIBPVDJHUJL-UHFFFAOYSA-N
XLogP5.08
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.39
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(tert-butylamino)methyl]-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride?
The IUPAC name of N-[5-[(tert-butylamino)methyl]-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride (CID 69232630) is N-[5-[(tert-butylamino)methyl]-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride.
What is the SMILES notation for N-[5-[(tert-butylamino)methyl]-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride?
The canonical SMILES for N-[5-[(tert-butylamino)methyl]-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride is CC(C)(C)NCc1ccc(Nc2cccc(-c3nccs3)n2)nc1.Cl.Cl.
What is the InChIKey of N-[5-[(tert-butylamino)methyl]-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride?
The InChIKey is LVZQIBPVDJHUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S.2ClH/c1-18(2,3)21-12-13-7-8-15(20-11-13)23-16-6-4-5-14(22-16)17-19-9-10-24-17;;/h4-11,21H,12H2,1-3H3,(H,20,22,23);2*1H.
What are the key properties of N-[5-[(tert-butylamino)methyl]-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride?
N-[5-[(tert-butylamino)methyl]-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride has a molecular weight of 412.39 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(tert-butylamino)methyl]-2-pyridinyl]-6-(1,3-thiazol-2-yl)pyridin-2-amine;dihydrochloride is sourced from PubChem (CID 69232630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).