2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide

C22H25ClN6O2 — CID 135186875

IUPAC2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide
SMILESNc1nc(C(=O)Nc2cc(-c3ccc(CNC4CCC(N)CC4)nc3)ccc2Cl)co1
InChIInChI=1S/C22H25ClN6O2/c23-18-8-2-13(9-19(18)28-21(30)20-12-31-22(25)29-20)14-1-5-17(26-10-14)11-27-16-6-3-15(24)4-7-16/h1-2,5,8-10,12,15-16,27H,3-4,6-7,11,24H2,(H2,25,29)(H,28,30)
InChIKeyVBZOXFYOTDGWNN-UHFFFAOYSA-N
MW440.94 g/mol
LogP3.58
Rot. Bonds6

About 2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide

2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide (PubChem CID 135186875) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is 2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide
PubChem CID135186875
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC Name2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide
SMILESNc1nc(C(=O)Nc2cc(-c3ccc(CNC4CCC(N)CC4)nc3)ccc2Cl)co1
InChIInChI=1S/C22H25ClN6O2/c23-18-8-2-13(9-19(18)28-21(30)20-12-31-22(25)29-20)14-1-5-17(26-10-14)11-27-16-6-3-15(24)4-7-16/h1-2,5,8-10,12,15-16,27H,3-4,6-7,11,24H2,(H2,25,29)(H,28,30)
InChIKeyVBZOXFYOTDGWNN-UHFFFAOYSA-N
XLogP3.58
TPSA132.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide (CID 135186875) is 2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide is Nc1nc(C(=O)Nc2cc(-c3ccc(CNC4CCC(N)CC4)nc3)ccc2Cl)co1.
What is the InChIKey of 2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is VBZOXFYOTDGWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c23-18-8-2-13(9-19(18)28-21(30)20-12-31-22(25)29-20)14-1-5-17(26-10-14)11-27-16-6-3-15(24)4-7-16/h1-2,5,8-10,12,15-16,27H,3-4,6-7,11,24H2,(H2,25,29)(H,28,30).
What are the key properties of 2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide?
2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 440.94 g/mol, XLogP of 3.58, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[5-[6-[[(4-aminocyclohexyl)amino]methyl]-3-pyridinyl]-2-chlorophenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 135186875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).